1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea

C23H19ClN6O — CID 135393863

IUPAC1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H19ClN6O/c1-15-4-7-19(28-23(31)27-18-8-5-17(24)6-9-18)13-21(15)30-22-26-12-10-20(29-22)16-3-2-11-25-14-16/h2-14H,1H3,(H,26,29,30)(H2,27,28,31)
InChIKeyFBCMFKAMKGDNIP-UHFFFAOYSA-N
MW430.90 g/mol
LogP5.89
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea

1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea (PubChem CID 135393863) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
PubChem CID135393863
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H19ClN6O/c1-15-4-7-19(28-23(31)27-18-8-5-17(24)6-9-18)13-21(15)30-22-26-12-10-20(29-22)16-3-2-11-25-14-16/h2-14H,1H3,(H,26,29,30)(H2,27,28,31)
InChIKeyFBCMFKAMKGDNIP-UHFFFAOYSA-N
XLogP5.89
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
2-(4-chlorophenoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190662
1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide
CID 59198024
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
4-chlorobenzoyl chloride;4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methane;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 159152578
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
(E)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 71301684
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 59198165
5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 59198128
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
N-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 71304469

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea (CID 135393863) is 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea?
The InChIKey is FBCMFKAMKGDNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-15-4-7-19(28-23(31)27-18-8-5-17(24)6-9-18)13-21(15)30-22-26-12-10-20(29-22)16-3-2-11-25-14-16/h2-14H,1H3,(H,26,29,30)(H2,27,28,31).
What are the key properties of 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea?
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea has a molecular weight of 430.90 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea is sourced from PubChem (CID 135393863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).