2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide

C34H40N6O4 — CID 69069229

IUPAC2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
SMILESCCCc1ccc(Oc2nc(Nc3cccc(C(=O)NCCN(C)C)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C34H40N6O4/c1-7-10-24-15-16-28(29(19-24)43-6)44-33-27(32(42)38-30-22(2)11-8-12-23(30)3)21-36-34(39-33)37-26-14-9-13-25(20-26)31(41)35-17-18-40(4)5/h8-9,11-16,19-21H,7,10,17-18H2,1-6H3,(H,35,41)(H,38,42)(H,36,37,39)
InChIKeyKJSUFTDEQICXMR-UHFFFAOYSA-N
MW596.73 g/mol
LogP6.13
Rot. Bonds13

About 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide

2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide (PubChem CID 69069229) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
PubChem CID69069229
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
SMILESCCCc1ccc(Oc2nc(Nc3cccc(C(=O)NCCN(C)C)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C34H40N6O4/c1-7-10-24-15-16-28(29(19-24)43-6)44-33-27(32(42)38-30-22(2)11-8-12-23(30)3)21-36-34(39-33)37-26-14-9-13-25(20-26)31(41)35-17-18-40(4)5/h8-9,11-16,19-21H,7,10,17-18H2,1-6H3,(H,35,41)(H,38,42)(H,36,37,39)
InChIKeyKJSUFTDEQICXMR-UHFFFAOYSA-N
XLogP6.13
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
CID 69071663
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
CID 69066962
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide
CID 69064412
2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]pyrimidine-5-carboxamide
CID 69060311
4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 69067841
4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 69062548
methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109252806
2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide
CID 69067775
4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
CID 69066982
2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide
CID 69063164
4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide
CID 69063081
4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 11250989

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide (CID 69069229) is 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide is CCCc1ccc(Oc2nc(Nc3cccc(C(=O)NCCN(C)C)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?
The InChIKey is KJSUFTDEQICXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-7-10-24-15-16-28(29(19-24)43-6)44-33-27(32(42)38-30-22(2)11-8-12-23(30)3)21-36-34(39-33)37-26-14-9-13-25(20-26)31(41)35-17-18-40(4)5/h8-9,11-16,19-21H,7,10,17-18H2,1-6H3,(H,35,41)(H,38,42)(H,36,37,39).
What are the key properties of 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?
2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 6.13, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 69069229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).