2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide

C17H21ClN4O — CID 109297162

IUPAC2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
SMILESCCC(C)Nc1nccc(C(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H21ClN4O/c1-3-12(2)21-17-20-10-8-15(22-17)16(23)19-9-7-13-5-4-6-14(18)11-13/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyQDGKAQNIEJJIDJ-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.31
Rot. Bonds7

About 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide

2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109297162) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID109297162
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
SMILESCCC(C)Nc1nccc(C(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H21ClN4O/c1-3-12(2)21-17-20-10-8-15(22-17)16(23)19-9-7-13-5-4-6-14(18)11-13/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyQDGKAQNIEJJIDJ-UHFFFAOYSA-N
XLogP3.31
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311741
4-N-butan-2-yl-2-N-[2-(3-chlorophenyl)ethyl]pyridine-2,4-dicarboxamide
CID 109080015
2-anilino-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109313129
N-[2-(3-chlorophenyl)ethyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109313131
2-(butan-2-ylamino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109297087
N-[2-(3-chlorophenyl)ethyl]-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109313154
2-(butan-2-ylamino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109297091
2-(3-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109309818
N-[2-(3-chlorophenyl)ethyl]-5-(propan-2-ylamino)pyridine-2-carboxamide
CID 109179720
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109297102
N-[2-(3-chlorophenyl)ethyl]-4-(1-phenylethylamino)pyridine-2-carboxamide
CID 109210794

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide (CID 109297162) is 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide is CCC(C)Nc1nccc(C(=O)NCCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is QDGKAQNIEJJIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-3-12(2)21-17-20-10-8-15(22-17)16(23)19-9-7-13-5-4-6-14(18)11-13/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide?
2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 332.83 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109297162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).