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

C18H23ClN4O — CID 109311741

IUPACN-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCC(C)CCNc1nccc(C(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H23ClN4O/c1-13(2)6-9-21-18-22-11-8-16(23-18)17(24)20-10-7-14-4-3-5-15(19)12-14/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyXGLWKTNPAUIIEP-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.56
Rot. Bonds8

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

N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide (PubChem CID 109311741) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
PubChem CID109311741
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCC(C)CCNc1nccc(C(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H23ClN4O/c1-13(2)6-9-21-18-22-11-8-16(23-18)17(24)20-10-7-14-4-3-5-15(19)12-14/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyXGLWKTNPAUIIEP-UHFFFAOYSA-N
XLogP3.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylbutylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307886
2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109297162
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109306057
2-anilino-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109313129
2-[2-(3-chlorophenyl)ethylamino]-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109313125
N-[2-(3-chlorophenyl)ethyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109313131
N-butyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109296575
N-[2-(3-chlorophenyl)ethyl]-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109313154
N-(5-chloro-2-methylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311775
2-[2-(3-chlorophenyl)ethylamino]-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109313099
2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentylpyrimidine-4-carboxamide
CID 109298111
N-[2-(4-chlorophenyl)ethyl]-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304200

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide (CID 109311741) is N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide is CC(C)CCNc1nccc(C(=O)NCCc2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The InChIKey is XGLWKTNPAUIIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-13(2)6-9-21-18-22-11-8-16(23-18)17(24)20-10-7-14-4-3-5-15(19)12-14/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide has a molecular weight of 346.86 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109311741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).