(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide

C27H25N5O2 — CID 121032279

IUPAC(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C27H25N5O2/c1-19-18-25(29-21-13-15-24(34-2)16-14-21)32-27(28-19)31-23-11-9-22(10-12-23)30-26(33)17-8-20-6-4-3-5-7-20/h3-18H,1-2H3,(H,30,33)(H2,28,29,31,32)/b17-8+
InChIKeyINYZCVRXFCJFGQ-CAOOACKPSA-N
MW451.53 g/mol
LogP5.93
Rot. Bonds8

About (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide

(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide (PubChem CID 121032279) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
PubChem CID121032279
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C27H25N5O2/c1-19-18-25(29-21-13-15-24(34-2)16-14-21)32-27(28-19)31-23-11-9-22(10-12-23)30-26(33)17-8-20-6-4-3-5-7-20/h3-18H,1-2H3,(H,30,33)(H2,28,29,31,32)/b17-8+
InChIKeyINYZCVRXFCJFGQ-CAOOACKPSA-N
XLogP5.93
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122286941
(E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 122287352
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122287014
(E)-3-(4-chlorophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122296192
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287097
(E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122286682
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 122286938
3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 44527739
2-anilino-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334565

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide (CID 121032279) is (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2)cc1.
What is the InChIKey of (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide?
The InChIKey is INYZCVRXFCJFGQ-CAOOACKPSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-19-18-25(29-21-13-15-24(34-2)16-14-21)32-27(28-19)31-23-11-9-22(10-12-23)30-26(33)17-8-20-6-4-3-5-7-20/h3-18H,1-2H3,(H,30,33)(H2,28,29,31,32)/b17-8+.
What are the key properties of (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide?
(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide has a molecular weight of 451.53 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 121032279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).