1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea

C25H24N6O — CID 18566756

IUPAC1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C25H24N6O/c1-17-8-10-20(11-9-17)27-23-16-18(2)26-24(31-23)28-21-12-14-22(15-13-21)30-25(32)29-19-6-4-3-5-7-19/h3-16H,1-2H3,(H2,29,30,32)(H2,26,27,28,31)
InChIKeyNVFJQAJQTMYXRB-UHFFFAOYSA-N
MW424.51 g/mol
LogP6.22
Rot. Bonds6

About 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea

1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea (PubChem CID 18566756) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
PubChem CID18566756
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C25H24N6O/c1-17-8-10-20(11-9-17)27-23-16-18(2)26-24(31-23)28-21-12-14-22(15-13-21)30-25(32)29-19-6-4-3-5-7-19/h3-16H,1-2H3,(H2,29,30,32)(H2,26,27,28,31)
InChIKeyNVFJQAJQTMYXRB-UHFFFAOYSA-N
XLogP6.22
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea with MolForge

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Related Compounds

6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 121032199
2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090495
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122296060
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-fluorobenzamide
CID 121032203
6-methyl-4-N-(3-methylphenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927157
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
CID 122286825

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea (CID 18566756) is 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea is Cc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea?
The InChIKey is NVFJQAJQTMYXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17-8-10-20(11-9-17)27-23-16-18(2)26-24(31-23)28-21-12-14-22(15-13-21)30-25(32)29-19-6-4-3-5-7-19/h3-16H,1-2H3,(H2,29,30,32)(H2,26,27,28,31).
What are the key properties of 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea?
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea has a molecular weight of 424.51 g/mol, XLogP of 6.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea is sourced from PubChem (CID 18566756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).