[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone

C16H17ClN4O — CID 109341728

IUPAC[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(Nc2cccc(Cl)c2)ncn1)N1CCCCC1
InChIInChI=1S/C16H17ClN4O/c17-12-5-4-6-13(9-12)20-15-10-14(18-11-19-15)16(22)21-7-2-1-3-8-21/h4-6,9-11H,1-3,7-8H2,(H,18,19,20)
InChIKeyZNNGONKNJMPFND-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.50
Rot. Bonds3

About [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone

[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 109341728) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
PubChem CID109341728
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(Nc2cccc(Cl)c2)ncn1)N1CCCCC1
InChIInChI=1S/C16H17ClN4O/c17-12-5-4-6-13(9-12)20-15-10-14(18-11-19-15)16(22)21-7-2-1-3-8-21/h4-6,9-11H,1-3,7-8H2,(H,18,19,20)
InChIKeyZNNGONKNJMPFND-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341792
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone
CID 109355695
[6-[2-(3-chlorophenyl)ethylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341697
[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341750
6-(3-chloroanilino)-N-cyclopentylpyrimidine-4-carboxamide
CID 109341488
azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
CID 109355664
azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone
CID 109348696
[6-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341722
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345181
[6-(2,4-dimethylanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341708

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone (CID 109341728) is [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone is O=C(c1cc(Nc2cccc(Cl)c2)ncn1)N1CCCCC1.
What is the InChIKey of [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is ZNNGONKNJMPFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-12-5-4-6-13(9-12)20-15-10-14(18-11-19-15)16(22)21-7-2-1-3-8-21/h4-6,9-11H,1-3,7-8H2,(H,18,19,20).
What are the key properties of [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 316.79 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109341728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).