N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide

C17H21ClN4O2 — CID 109311780

IUPACN-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(NCCC(C)C)n2)cc1Cl
InChIInChI=1S/C17H21ClN4O2/c1-11(2)6-8-19-17-20-9-7-14(22-17)16(23)21-12-4-5-15(24-3)13(18)10-12/h4-5,7,9-11H,6,8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyVZRMMVKCLCTUIX-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.85
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide

N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide (PubChem CID 109311780) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
PubChem CID109311780
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(NCCC(C)C)n2)cc1Cl
InChIInChI=1S/C17H21ClN4O2/c1-11(2)6-8-19-17-20-9-7-14(22-17)16(23)21-12-4-5-15(24-3)13(18)10-12/h4-5,7,9-11H,6,8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyVZRMMVKCLCTUIX-UHFFFAOYSA-N
XLogP3.85
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylbutylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide
CID 109311828
2-(benzylamino)-N-(3-chloro-4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109303680
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311840
N-(3,4-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301799
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109296875
2-[(4-chlorophenyl)methylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109306011
N-(3,4-dimethoxyphenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195662
N-(3-chloro-4-methylphenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109294844
N-(5-chloro-2-methylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311775
N-[(2-methoxyphenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109306256
1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 47195717
N-(3,4-dichlorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333175

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide (CID 109311780) is N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide is COc1ccc(NC(=O)c2ccnc(NCCC(C)C)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The InChIKey is VZRMMVKCLCTUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11(2)6-8-19-17-20-9-7-14(22-17)16(23)21-12-4-5-15(24-3)13(18)10-12/h4-5,7,9-11H,6,8H2,1-3H3,(H,21,23)(H,19,20,22).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109311780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).