4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide

C29H25N5OS — CID 108748089

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3ccc(-c4csc(-c5ccccc5C)n4)cc3)cc2)n1
InChIInChI=1S/C29H25N5OS/c1-18-6-4-5-7-25(18)28-34-26(17-36-28)21-8-12-23(13-9-21)32-27(35)22-10-14-24(15-11-22)33-29-30-19(2)16-20(3)31-29/h4-17H,1-3H3,(H,32,35)(H,30,31,33)
InChIKeyKOPHKYPDPZIWSR-UHFFFAOYSA-N
MW491.62 g/mol
LogP7.19
Rot. Bonds6

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 108748089) has the molecular formula C29H25N5OS and a molecular weight of 491.62 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID108748089
Molecular FormulaC29H25N5OS
Molecular Weight491.62 g/mol
Exact Mass491.18
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3ccc(-c4csc(-c5ccccc5C)n4)cc3)cc2)n1
InChIInChI=1S/C29H25N5OS/c1-18-6-4-5-7-25(18)28-34-26(17-36-28)21-8-12-23(13-9-21)32-27(35)22-10-14-24(15-11-22)33-29-30-19(2)16-20(3)31-29/h4-17H,1-3H3,(H,32,35)(H,30,31,33)
InChIKeyKOPHKYPDPZIWSR-UHFFFAOYSA-N
XLogP7.19
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108748751
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108770069
5-methyl-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]furan-2-carboxamide
CID 108748108
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108765885
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-2-phenylimidazo[1,2-a]pyridine-7-carboxamide
CID 108810689
2-chloro-6-methyl-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]pyrimidin-4-amine
CID 108779624
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-4-oxo-4-phenylbutanamide
CID 108748072
3,5-dimethyl-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286288
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-fluorophenyl)benzamide
CID 99780272
N-(2-bromophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108807886
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-hydroxy-2-methylphenyl)benzamide
CID 108796510
N-[6-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]anilino]-6-oxohexyl]benzamide
CID 108748009

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide (CID 108748089) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide is Cc1cc(C)nc(Nc2ccc(C(=O)Nc3ccc(-c4csc(-c5ccccc5C)n4)cc3)cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is KOPHKYPDPZIWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5OS/c1-18-6-4-5-7-25(18)28-34-26(17-36-28)21-8-12-23(13-9-21)32-27(35)22-10-14-24(15-11-22)33-29-30-19(2)16-20(3)31-29/h4-17H,1-3H3,(H,32,35)(H,30,31,33).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 491.62 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 108748089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).