[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C18H21ClN4O — CID 109312797

IUPAC[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1ccc(Nc2nccc(C(=O)N3CCCC(C)C3)n2)cc1Cl
InChIInChI=1S/C18H21ClN4O/c1-12-4-3-9-23(11-12)17(24)16-7-8-20-18(22-16)21-14-6-5-13(2)15(19)10-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22)
InChIKeyPQIPPMZRURMFGC-UHFFFAOYSA-N
MW344.85 g/mol
LogP4.05
Rot. Bonds3

About [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 109312797) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID109312797
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1ccc(Nc2nccc(C(=O)N3CCCC(C)C3)n2)cc1Cl
InChIInChI=1S/C18H21ClN4O/c1-12-4-3-9-23(11-12)17(24)16-7-8-20-18(22-16)21-14-6-5-13(2)15(19)10-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22)
InChIKeyPQIPPMZRURMFGC-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

[2-(3,4-dichloroanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312853
[2-(3,4-dimethylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312774
[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312841
N-[4-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109312821
[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312794
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109310037
[2-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334057
[2-(cycloheptylamino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109311434
[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
[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109309740
[5-(2-chloro-4,6-dimethylanilino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109196351

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 109312797) is [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is Cc1ccc(Nc2nccc(C(=O)N3CCCC(C)C3)n2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is PQIPPMZRURMFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-12-4-3-9-23(11-12)17(24)16-7-8-20-18(22-16)21-14-6-5-13(2)15(19)10-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22).
What are the key properties of [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[2-(3-chloro-4-methylanilino)pyrimidin-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-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109312797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).