N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide

C18H23ClN4O — CID 109362010

IUPACN-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
SMILESCc1nc(NCC(C)C)cc(C(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H23ClN4O/c1-12(2)11-21-17-10-16(22-13(3)23-17)18(24)20-8-7-14-5-4-6-15(19)9-14/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyXLBBQHKAQNGQCE-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.48
Rot. Bonds7

About N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide

N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109362010) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
PubChem CID109362010
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
SMILESCc1nc(NCC(C)C)cc(C(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H23ClN4O/c1-12(2)11-21-17-10-16(22-13(3)23-17)18(24)20-8-7-14-5-4-6-15(19)9-14/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyXLBBQHKAQNGQCE-UHFFFAOYSA-N
XLogP3.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109361970
6-[2-(3-chlorophenyl)ethylamino]-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360655
6-[2-(3-chlorophenyl)ethylamino]-N-(3-methoxypropyl)-2-methylpyrimidine-4-carboxamide
CID 109365227
N-[2-(3-chlorophenyl)ethyl]-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367979
6-[2-(3-chlorophenyl)ethylamino]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109371357
N-[2-(3-chlorophenyl)ethyl]-2-(2-methylpropylamino)pyridine-4-carboxamide
CID 109165762
N-[2-(3-chlorophenyl)ethyl]-6-(diethylamino)-2-methylpyrimidine-4-carboxamide
CID 109373286
6-[2-(3-chlorophenyl)ethylamino]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 112847653
N-[2-(3-chlorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443636
N-[2-(dimethylamino)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109361940
2-methyl-N-(2-methylpropyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109362188
[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363675

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide (CID 109362010) is N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide is Cc1nc(NCC(C)C)cc(C(=O)NCCc2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is XLBBQHKAQNGQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-12(2)11-21-17-10-16(22-13(3)23-17)18(24)20-8-7-14-5-4-6-15(19)9-14/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide has a molecular weight of 346.86 g/mol, XLogP of 3.48, 7 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-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109362010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).