N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide

C24H24N6O — CID 72724707

IUPACN-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1cnn(C)c1
InChIInChI=1S/C24H24N6O/c1-15-6-5-7-16(2)21(15)28-23(31)18-8-10-20(11-9-18)27-24-25-12-17(3)22(29-24)19-13-26-30(4)14-19/h5-14H,1-4H3,(H,28,31)(H,25,27,29)
InChIKeyQDMRXLJSXDYUDY-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.80
Rot. Bonds5

About N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 72724707) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID72724707
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC NameN-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1cnn(C)c1
InChIInChI=1S/C24H24N6O/c1-15-6-5-7-16(2)21(15)28-23(31)18-8-10-20(11-9-18)27-24-25-12-17(3)22(29-24)19-13-26-30(4)14-19/h5-14H,1-4H3,(H,28,31)(H,25,27,29)
InChIKeyQDMRXLJSXDYUDY-UHFFFAOYSA-N
XLogP4.80
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide (CID 72724707) is N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1cnn(C)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is QDMRXLJSXDYUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-15-6-5-7-16(2)21(15)28-23(31)18-8-10-20(11-9-18)27-24-25-12-17(3)22(29-24)19-13-26-30(4)14-19/h5-14H,1-4H3,(H,28,31)(H,25,27,29).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 412.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).