N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide

C24H20ClN5O — CID 175186645

IUPACN-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)c1
InChIInChI=1S/C24H20ClN5O/c1-16-8-5-6-13-20(16)23(31)28-18-11-7-12-19(14-18)29-24-26-15-21(25)22(30-24)27-17-9-3-2-4-10-17/h2-15H,1H3,(H,28,31)(H2,26,27,29,30)
InChIKeyLAPIVBZNIDLGKY-UHFFFAOYSA-N
MW429.91 g/mol
LogP6.18
Rot. Bonds6

About N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide

N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide (PubChem CID 175186645) has the molecular formula C24H20ClN5O and a molecular weight of 429.91 g/mol. Its IUPAC name is N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
PubChem CID175186645
Molecular FormulaC24H20ClN5O
Molecular Weight429.91 g/mol
Exact Mass429.14
IUPAC NameN-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)c1
InChIInChI=1S/C24H20ClN5O/c1-16-8-5-6-13-20(16)23(31)28-18-11-7-12-19(14-18)29-24-26-15-21(25)22(30-24)27-17-9-3-2-4-10-17/h2-15H,1H3,(H,28,31)(H2,26,27,29,30)
InChIKeyLAPIVBZNIDLGKY-UHFFFAOYSA-N
XLogP6.18
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 71556767
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
2,4-dichloro-N-[3-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 1048560
4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
CID 123814811
N-[4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 164619885
N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide
CID 175190082
5-chloro-4-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 71458913
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 121032199
tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
CID 141416560

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide (CID 175186645) is N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)c1.
What is the InChIKey of N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide?
The InChIKey is LAPIVBZNIDLGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O/c1-16-8-5-6-13-20(16)23(31)28-18-11-7-12-19(14-18)29-24-26-15-21(25)22(30-24)27-17-9-3-2-4-10-17/h2-15H,1H3,(H,28,31)(H2,26,27,29,30).
What are the key properties of N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide?
N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide has a molecular weight of 429.91 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 175186645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).