2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide

C30H39N5O4 — CID 46091399

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cccc(-c3ncc(C(=O)NCC(C)(C)CN(C)C)cn3)c2)cc1OC
InChIInChI=1S/C30H39N5O4/c1-30(2,20-34(3)4)19-33-28(36)24-17-31-27(32-18-24)22-9-8-10-23(16-22)29(37)35(5)14-13-21-11-12-25(38-6)26(15-21)39-7/h8-12,15-18H,13-14,19-20H2,1-7H3,(H,33,36)
InChIKeyHYYDCWHDKRQOKO-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.79
Rot. Bonds12

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide

2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide (PubChem CID 46091399) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide
PubChem CID46091399
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cccc(-c3ncc(C(=O)NCC(C)(C)CN(C)C)cn3)c2)cc1OC
InChIInChI=1S/C30H39N5O4/c1-30(2,20-34(3)4)19-33-28(36)24-17-31-27(32-18-24)22-9-8-10-23(16-22)29(37)35(5)14-13-21-11-12-25(38-6)26(15-21)39-7/h8-12,15-18H,13-14,19-20H2,1-7H3,(H,33,36)
InChIKeyHYYDCWHDKRQOKO-UHFFFAOYSA-N
XLogP3.79
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
CID 58103312
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9468496
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 26826237
2-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 47721692
3-bromo-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methoxybenzamide
CID 60682140
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-5-yl)benzamide
CID 72928420
3-N-butyl-1-N-[(3,4-dimethoxyphenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109055697
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethylamino]pyridine-3-carboxamide
CID 109153751

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide (CID 46091399) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide is COc1ccc(CCN(C)C(=O)c2cccc(-c3ncc(C(=O)NCC(C)(C)CN(C)C)cn3)c2)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide?
The InChIKey is HYYDCWHDKRQOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-30(2,20-34(3)4)19-33-28(36)24-17-31-27(32-18-24)22-9-8-10-23(16-22)29(37)35(5)14-13-21-11-12-25(38-6)26(15-21)39-7/h8-12,15-18H,13-14,19-20H2,1-7H3,(H,33,36).
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide?
2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 46091399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).