2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide

C21H16Cl2N6O — CID 121072769

IUPAC2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H16Cl2N6O/c1-13-25-19(12-20(26-13)29-10-2-9-24-29)27-15-4-6-16(7-5-15)28-21(30)17-8-3-14(22)11-18(17)23/h2-12H,1H3,(H,28,30)(H,25,26,27)
InChIKeyFNMFTHQNMVALOE-UHFFFAOYSA-N
MW439.31 g/mol
LogP5.27
Rot. Bonds5

About 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide

2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 121072769) has the molecular formula C21H16Cl2N6O and a molecular weight of 439.31 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
PubChem CID121072769
Molecular FormulaC21H16Cl2N6O
Molecular Weight439.31 g/mol
Exact Mass438.08
IUPAC Name2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H16Cl2N6O/c1-13-25-19(12-20(26-13)29-10-2-9-24-29)27-15-4-6-16(7-5-15)28-21(30)17-8-3-14(22)11-18(17)23/h2-12H,1H3,(H,28,30)(H,25,26,27)
InChIKeyFNMFTHQNMVALOE-UHFFFAOYSA-N
XLogP5.27
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 121072857
2,4-difluoro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072795
2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072850
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 121072953
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072741
2,2-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072744
4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290401
1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072961
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122290412
2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 46268011
1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072973
4-N-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 99980122

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (CID 121072769) is 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is Cc1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc(-n2cccn2)n1.
What is the InChIKey of 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The InChIKey is FNMFTHQNMVALOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O/c1-13-25-19(12-20(26-13)29-10-2-9-24-29)27-15-4-6-16(7-5-15)28-21(30)17-8-3-14(22)11-18(17)23/h2-12H,1H3,(H,28,30)(H,25,26,27).
What are the key properties of 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 439.31 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 121072769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).