3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea

C24H22N6O — CID 21113109

IUPAC3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
SMILESCc1ccccc1N(C(=O)Nc1ccc(CN)cc1)c1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H22N6O/c1-17-5-2-3-7-22(17)30(24(31)28-20-10-8-18(15-25)9-11-20)23-27-14-12-21(29-23)19-6-4-13-26-16-19/h2-14,16H,15,25H2,1H3,(H,28,31)
InChIKeyNGNHDOVGTLCTCL-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.68
Rot. Bonds5

About 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea

3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea (PubChem CID 21113109) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
PubChem CID21113109
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
SMILESCc1ccccc1N(C(=O)Nc1ccc(CN)cc1)c1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H22N6O/c1-17-5-2-3-7-22(17)30(24(31)28-20-10-8-18(15-25)9-11-20)23-27-14-12-21(29-23)19-6-4-13-26-16-19/h2-14,16H,15,25H2,1H3,(H,28,31)
InChIKeyNGNHDOVGTLCTCL-UHFFFAOYSA-N
XLogP4.68
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea
CID 21113124
3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
CID 21113113
3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide
CID 44599680
2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
CID 141403630
N-benzoyl-N-(4-pyridin-3-ylpyrimidin-2-yl)benzamide
CID 46224440
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-1-phenylpropan-1-ol
CID 72845904
3-[4-(aminomethyl)phenyl]-1-methyl-1-phenylurea
CID 43246035
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 59198165
N-[4-(aminomethyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 166227163
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea (CID 21113109) is 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea is Cc1ccccc1N(C(=O)Nc1ccc(CN)cc1)c1nccc(-c2cccnc2)n1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?
The InChIKey is NGNHDOVGTLCTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c1-17-5-2-3-7-22(17)30(24(31)28-20-10-8-18(15-25)9-11-20)23-27-14-12-21(29-23)19-6-4-13-26-16-19/h2-14,16H,15,25H2,1H3,(H,28,31).
What are the key properties of 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?
3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea has a molecular weight of 410.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea is sourced from PubChem (CID 21113109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).