N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide

C21H30N4O3 — CID 109331667

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(C)nc(NCCC(C)C)n2)cc1OC
InChIInChI=1S/C21H30N4O3/c1-14(2)8-10-23-21-24-15(3)12-17(25-21)20(26)22-11-9-16-6-7-18(27-4)19(13-16)28-5/h6-7,12-14H,8-11H2,1-5H3,(H,22,26)(H,23,24,25)
InChIKeyNLSVZYZEKSVJGB-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.23
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide (PubChem CID 109331667) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
PubChem CID109331667
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(C)nc(NCCC(C)C)n2)cc1OC
InChIInChI=1S/C21H30N4O3/c1-14(2)8-10-23-21-24-15(3)12-17(25-21)20(26)22-11-9-16-6-7-18(27-4)19(13-16)28-5/h6-7,12-14H,8-11H2,1-5H3,(H,22,26)(H,23,24,25)
InChIKeyNLSVZYZEKSVJGB-UHFFFAOYSA-N
XLogP3.23
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-methoxyphenyl)ethylamino]-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109330925
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide
CID 109326799
2-[(3,4-dimethoxyphenyl)methylamino]-N-(2-methoxyethyl)-6-methylpyrimidine-4-carboxamide
CID 109323716
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
N-butyl-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109320680
N-[(4-chlorophenyl)methyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109329037
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutylamino)pyridine-4-carboxamide
CID 109173781
N-(2,4-dimethoxyphenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333139
2-[(4-chlorophenyl)methylamino]-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109328971
6-methyl-2-(3-methylbutylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327701
2-[(4-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328638

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide (CID 109331667) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide is COc1ccc(CCNC(=O)c2cc(C)nc(NCCC(C)C)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The InChIKey is NLSVZYZEKSVJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(2)8-10-23-21-24-15(3)12-17(25-21)20(26)22-11-9-16-6-7-18(27-4)19(13-16)28-5/h6-7,12-14H,8-11H2,1-5H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109331667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).