(2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate

C32H27N5O3 — CID 69064925

IUPAC(2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate
SMILESCc1cccc(C)c1OC(=O)N(c1cccc(-c2ccccc2)c1)c1ccnc(Nc2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C32H27N5O3/c1-21-8-6-9-22(2)29(21)40-32(39)37(27-13-7-12-25(20-27)23-10-4-3-5-11-23)28-18-19-34-31(36-28)35-26-16-14-24(15-17-26)30(33)38/h3-20H,1-2H3,(H2,33,38)(H,34,35,36)
InChIKeyKSSSSQWCZGUXDZ-UHFFFAOYSA-N
MW529.60 g/mol
LogP6.94
Rot. Bonds7

About (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate

(2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate (PubChem CID 69064925) has the molecular formula C32H27N5O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate
PubChem CID69064925
Molecular FormulaC32H27N5O3
Molecular Weight529.60 g/mol
Exact Mass529.21
IUPAC Name(2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate
SMILESCc1cccc(C)c1OC(=O)N(c1cccc(-c2ccccc2)c1)c1ccnc(Nc2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C32H27N5O3/c1-21-8-6-9-22(2)29(21)40-32(39)37(27-13-7-12-25(20-27)23-10-4-3-5-11-23)28-18-19-34-31(36-28)35-26-16-14-24(15-17-26)30(33)38/h3-20H,1-2H3,(H2,33,38)(H,34,35,36)
InChIKeyKSSSSQWCZGUXDZ-UHFFFAOYSA-N
XLogP6.94
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69062433
(2-ethoxyphenyl) N-[2-(3-aminoanilino)pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 90931368
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
CID 69203486
(2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69059580
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
(2,4-dimethoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-(4-sulfamoylanilino)pyrimidin-4-yl]carbamate
CID 11478388
3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 10270685
(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate
CID 69066505
(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11786835
(2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69063116

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate (CID 69064925) is (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate is Cc1cccc(C)c1OC(=O)N(c1cccc(-c2ccccc2)c1)c1ccnc(Nc2ccc(C(N)=O)cc2)n1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate?
The InChIKey is KSSSSQWCZGUXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3/c1-21-8-6-9-22(2)29(21)40-32(39)37(27-13-7-12-25(20-27)23-10-4-3-5-11-23)28-18-19-34-31(36-28)35-26-16-14-24(15-17-26)30(33)38/h3-20H,1-2H3,(H2,33,38)(H,34,35,36).
What are the key properties of (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate?
(2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate has a molecular weight of 529.60 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate is sourced from PubChem (CID 69064925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).