N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide

C115H106ClFN20O7 — CID 158731901

IUPACN-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide
SMILESC=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1cccc(C)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)C4CC4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)c4cccc(Cl)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)c4cccc(F)c4)ccc3C)cn2)c1
InChIInChI=1S/C30H26ClN5O2.C30H26FN5O2.C28H27N5O.C27H27N5O2/c2*1-4-29(37)35-24-10-5-7-21(13-24)14-28-32-17-26(18-33-28)36-30(38)27-16-25(12-11-19(27)2)34-20(3)22-8-6-9-23(31)15-22;1-18-6-4-8-22(12-18)20(3)32-24-11-10-19(2)26(15-24)28(34)33-25-16-30-27(31-17-25)14-21-7-5-9-23(29)13-21;1-4-26(33)31-21-7-5-6-19(12-21)13-25-28-15-23(16-29-25)32-27(34)24-14-22(11-8-17(24)2)30-18(3)20-9-10-20/h2*4-13,15-18,34H,1,3,14H2,2H3,(H,35,37)(H,36,38);4-13,15-17,32H,3,14,29H2,1-2H3,(H,33,34);4-8,11-12,14-16,20,30H,1,3,9-10,13H2,2H3,(H,31,33)(H,32,34)
InChIKeyILEVMQJUBTZRRG-UHFFFAOYSA-N
MW1934.70 g/mol
LogP23.15
Rot. Bonds34

About N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide

N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide (PubChem CID 158731901) has the molecular formula C115H106ClFN20O7 and a molecular weight of 1934.70 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide
PubChem CID158731901
Molecular FormulaC115H106ClFN20O7
Molecular Weight1934.70 g/mol
Exact Mass1932.82
IUPAC NameN-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide
SMILESC=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1cccc(C)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)C4CC4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)c4cccc(Cl)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)c4cccc(F)c4)ccc3C)cn2)c1
InChIInChI=1S/C30H26ClN5O2.C30H26FN5O2.C28H27N5O.C27H27N5O2/c2*1-4-29(37)35-24-10-5-7-21(13-24)14-28-32-17-26(18-33-28)36-30(38)27-16-25(12-11-19(27)2)34-20(3)22-8-6-9-23(31)15-22;1-18-6-4-8-22(12-18)20(3)32-24-11-10-19(2)26(15-24)28(34)33-25-16-30-27(31-17-25)14-21-7-5-9-23(29)13-21;1-4-26(33)31-21-7-5-6-19(12-21)13-25-28-15-23(16-29-25)32-27(34)24-14-22(11-8-17(24)2)30-18(3)20-9-10-20/h2*4-13,15-18,34H,1,3,14H2,2H3,(H,35,37)(H,36,38);4-13,15-17,32H,3,14,29H2,1-2H3,(H,33,34);4-8,11-12,14-16,20,30H,1,3,9-10,13H2,2H3,(H,31,33)(H,32,34)
InChIKeyILEVMQJUBTZRRG-UHFFFAOYSA-N
XLogP23.15
TPSA380.96 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001934.70
LogP ≤ 523.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide?
The IUPAC name of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide (CID 158731901) is N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide is C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1cccc(C)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)C4CC4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)c4cccc(Cl)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)c4cccc(F)c4)ccc3C)cn2)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide?
The InChIKey is ILEVMQJUBTZRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O2.C30H26FN5O2.C28H27N5O.C27H27N5O2/c2*1-4-29(37)35-24-10-5-7-21(13-24)14-28-32-17-26(18-33-28)36-30(38)27-16-25(12-11-19(27)2)34-20(3)22-8-6-9-23(31)15-22;1-18-6-4-8-22(12-18)20(3)32-24-11-10-19(2)26(15-24)28(34)33-25-16-30-27(31-17-25)14-21-7-5-9-23(29)13-21;1-4-26(33)31-21-7-5-6-19(12-21)13-25-28-15-23(16-29-25)32-27(34)24-14-22(11-8-17(24)2)30-18(3)20-9-10-20/h2*4-13,15-18,34H,1,3,14H2,2H3,(H,35,37)(H,36,38);4-13,15-17,32H,3,14,29H2,1-2H3,(H,33,34);4-8,11-12,14-16,20,30H,1,3,9-10,13H2,2H3,(H,31,33)(H,32,34).
What are the key properties of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide?
N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide has a molecular weight of 1934.70 g/mol, XLogP of 23.15, 34 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(3-methylphenyl)ethenylamino]benzamide;5-[1-(3-chlorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-(3-fluorophenyl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 158731901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).