[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone

C17H19ClN4O — CID 46226043

IUPAC[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cnc(Nc3ccc(Cl)cc3)nc2)C1
InChIInChI=1S/C17H19ClN4O/c1-12-3-2-8-22(11-12)16(23)13-9-19-17(20-10-13)21-15-6-4-14(18)5-7-15/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,19,20,21)
InChIKeySELOANINQSRULN-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.75
Rot. Bonds3

About [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone

[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 46226043) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID46226043
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cnc(Nc3ccc(Cl)cc3)nc2)C1
InChIInChI=1S/C17H19ClN4O/c1-12-3-2-8-22(11-12)16(23)13-9-19-17(20-10-13)21-15-6-4-14(18)5-7-15/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,19,20,21)
InChIKeySELOANINQSRULN-UHFFFAOYSA-N
XLogP3.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109264391
[2-(2,6-diethylanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109264341
[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334050
[4-(4-chloroanilino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109218123
N-(4-chlorophenyl)-4-(3-methylpiperidine-1-carbonyl)benzamide
CID 109048985
[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250754
2-(4-chlorophenyl)-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 45128141
[2-(2-ethyl-6-methylanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109264337
(6-anilino-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23725328
[2-(2-ethoxyanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109264362
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250762
[5-chloro-6-(4-chloroanilino)-3-pyridinyl]-(3-ethylpiperidin-1-yl)methanone
CID 23725539

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone (CID 46226043) is [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cnc(Nc3ccc(Cl)cc3)nc2)C1.
What is the InChIKey of [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is SELOANINQSRULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-12-3-2-8-22(11-12)16(23)13-9-19-17(20-10-13)21-15-6-4-14(18)5-7-15/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,19,20,21).
What are the key properties of [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone?
[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 330.82 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 46226043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).