N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide

C16H17ClN4O2 — CID 109343802

IUPACN-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(NCC2CCCO2)ncn1
InChIInChI=1S/C16H17ClN4O2/c17-11-3-5-12(6-4-11)21-16(22)14-8-15(20-10-19-14)18-9-13-2-1-7-23-13/h3-6,8,10,13H,1-2,7,9H2,(H,21,22)(H,18,19,20)
InChIKeyVRKISHWGVLSHFU-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.97
Rot. Bonds5

About N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide

N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide (PubChem CID 109343802) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
PubChem CID109343802
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC NameN-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(NCC2CCCO2)ncn1
InChIInChI=1S/C16H17ClN4O2/c17-11-3-5-12(6-4-11)21-16(22)14-8-15(20-10-19-14)18-9-13-2-1-7-23-13/h3-6,8,10,13H,1-2,7,9H2,(H,21,22)(H,18,19,20)
InChIKeyVRKISHWGVLSHFU-UHFFFAOYSA-N
XLogP2.97
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343844
N-(2,4-dimethylphenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343781
6-(oxolan-2-ylmethylamino)-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339622
N-(4-chlorophenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252599
N-(2-methoxyphenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343813
6-(oxolan-2-ylmethylamino)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109343791
N-(2-methoxy-5-methylphenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343818
4-N,6-N-bis(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857188
N-(furan-2-ylmethyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343710
N-[(2-methylphenyl)methyl]-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343712
6-(oxolan-2-ylmethylamino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109343757
[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341627

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide (CID 109343802) is N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(NCC2CCCO2)ncn1.
What is the InChIKey of N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
The InChIKey is VRKISHWGVLSHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-11-3-5-12(6-4-11)21-16(22)14-8-15(20-10-19-14)18-9-13-2-1-7-23-13/h3-6,8,10,13H,1-2,7,9H2,(H,21,22)(H,18,19,20).
What are the key properties of N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide?
N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide has a molecular weight of 332.79 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109343802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).