N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide)

C116H98Cl4F2N24O6 — CID 123920493

IUPACN-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide)
SMILESC#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)c1
InChIInChI=1S/2C20H15ClN4O.2C19H17ClN4O.2C19H17FN4O/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;1-3-14-5-4-6-15(9-14)20(26)24-16-7-8-18(21)19(10-16)25(2)17-11-22-13-23-12-17;4*1-13-4-3-5-14(8-13)19(25)23-15-6-7-17(20)18(9-15)24(2)16-10-21-12-22-11-16/h2*1,4-13H,2H3,(H,24,26);4*3-12H,1-2H3,(H,23,25)
InChIKeyMDPGUFKZEDLCGV-UHFFFAOYSA-N
MW2104.03 g/mol
LogP25.07
Rot. Bonds24

About N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide)

N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide) (PubChem CID 123920493) has the molecular formula C116H98Cl4F2N24O6 and a molecular weight of 2104.03 g/mol. Its IUPAC name is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide).

Molecular Properties

Compound NameN-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide)
PubChem CID123920493
Molecular FormulaC116H98Cl4F2N24O6
Molecular Weight2104.03 g/mol
Exact Mass2100.68
IUPAC NameN-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide)
SMILESC#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)c1
InChIInChI=1S/2C20H15ClN4O.2C19H17ClN4O.2C19H17FN4O/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;1-3-14-5-4-6-15(9-14)20(26)24-16-7-8-18(21)19(10-16)25(2)17-11-22-13-23-12-17;4*1-13-4-3-5-14(8-13)19(25)23-15-6-7-17(20)18(9-15)24(2)16-10-21-12-22-11-16/h2*1,4-13H,2H3,(H,24,26);4*3-12H,1-2H3,(H,23,25)
InChIKeyMDPGUFKZEDLCGV-UHFFFAOYSA-N
XLogP25.07
TPSA348.72 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002104.03
LogP ≤ 525.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide)?
The IUPAC name of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide) (CID 123920493) is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide).
What is the SMILES notation for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide)?
The canonical SMILES for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide) is C#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)c1.
What is the InChIKey of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide)?
The InChIKey is MDPGUFKZEDLCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15ClN4O.2C19H17ClN4O.2C19H17FN4O/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;1-3-14-5-4-6-15(9-14)20(26)24-16-7-8-18(21)19(10-16)25(2)17-11-22-13-23-12-17;4*1-13-4-3-5-14(8-13)19(25)23-15-6-7-17(20)18(9-15)24(2)16-10-21-12-22-11-16/h2*1,4-13H,2H3,(H,24,26);4*3-12H,1-2H3,(H,23,25).
What are the key properties of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide)?
N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide) has a molecular weight of 2104.03 g/mol, XLogP of 25.07, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);bis(N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide) is sourced from PubChem (CID 123920493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).