[4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate

C28H28N6O3 — CID 122456560

IUPAC[4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(OC(N)=O)c(-c4ccccc4)c3)n2)cc1C(=O)N(C)C
InChIInChI=1S/C28H28N6O3/c1-18-10-11-20(16-22(18)26(35)33(2)3)31-28-30-15-14-25(32-28)34(4)21-12-13-24(37-27(29)36)23(17-21)19-8-6-5-7-9-19/h5-17H,1-4H3,(H2,29,36)(H,30,31,32)
InChIKeyZBZUZOFSODTSOW-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.12
Rot. Bonds7

About [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate

[4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate (PubChem CID 122456560) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate.

Molecular Properties

Compound Name[4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate
PubChem CID122456560
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name[4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(OC(N)=O)c(-c4ccccc4)c3)n2)cc1C(=O)N(C)C
InChIInChI=1S/C28H28N6O3/c1-18-10-11-20(16-22(18)26(35)33(2)3)31-28-30-15-14-25(32-28)34(4)21-12-13-24(37-27(29)36)23(17-21)19-8-6-5-7-9-19/h5-17H,1-4H3,(H2,29,36)(H,30,31,32)
InChIKeyZBZUZOFSODTSOW-UHFFFAOYSA-N
XLogP5.12
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
CID 118514070
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
4-N-methyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902093
(2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate
CID 69064925
3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 10270685
[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
CID 144959182
5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 10312407
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
CID 149217520
2-methyl-5-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10202534

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate?
The IUPAC name of [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate (CID 122456560) is [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate.
What is the SMILES notation for [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate?
The canonical SMILES for [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate is Cc1ccc(Nc2nccc(N(C)c3ccc(OC(N)=O)c(-c4ccccc4)c3)n2)cc1C(=O)N(C)C.
What is the InChIKey of [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate?
The InChIKey is ZBZUZOFSODTSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-18-10-11-20(16-22(18)26(35)33(2)3)31-28-30-15-14-25(32-28)34(4)21-12-13-24(37-27(29)36)23(17-21)19-8-6-5-7-9-19/h5-17H,1-4H3,(H2,29,36)(H,30,31,32).
What are the key properties of [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate?
[4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate has a molecular weight of 496.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate is sourced from PubChem (CID 122456560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).