[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C18H21ClN4O — CID 109334050

IUPAC[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(C)C2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H21ClN4O/c1-12-4-3-9-23(11-12)17(24)16-10-13(2)20-18(22-16)21-15-7-5-14(19)6-8-15/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22)
InChIKeyKBCRICVJILNMEF-UHFFFAOYSA-N
MW344.85 g/mol
LogP4.05
Rot. Bonds3

About [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 109334050) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID109334050
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(C)C2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H21ClN4O/c1-12-4-3-9-23(11-12)17(24)16-10-13(2)20-18(22-16)21-15-7-5-14(19)6-8-15/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22)
InChIKeyKBCRICVJILNMEF-UHFFFAOYSA-N
XLogP4.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylpiperidin-1-yl)-[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109334084
[2-(4-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334053
[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334052
[2-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334057
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334024
[2-(2-chloro-4,6-dimethylanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334056
[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109319726
[4-(4-chloroanilino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109218123
[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 46226043
azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334507
[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321909
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312797

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 109334050) is [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is Cc1cc(C(=O)N2CCCC(C)C2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is KBCRICVJILNMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-12-4-3-9-23(11-12)17(24)16-10-13(2)20-18(22-16)21-15-7-5-14(19)6-8-15/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22).
What are the key properties of [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 344.85 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109334050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).