2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one

C14H16ClN3O — CID 136779009

IUPAC2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2nc(C(C)C)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C14H16ClN3O/c1-8(2)12-7-13(19)18-14(17-12)16-10-5-4-9(3)11(15)6-10/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyWJLPAGZBDSYCCG-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.60
Rot. Bonds3

About 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one

2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136779009) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136779009
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2nc(C(C)C)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C14H16ClN3O/c1-8(2)12-7-13(19)18-14(17-12)16-10-5-4-9(3)11(15)6-10/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyWJLPAGZBDSYCCG-UHFFFAOYSA-N
XLogP3.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyl-4-propan-2-ylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779252
2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136740970
2-(4-anilinoanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136778987
2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779020
2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136683625
2-(butylamino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779799
2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one
CID 135764106
2-(3-chloro-4-fluoroanilino)-4-hydroxy-1H-pyrimidin-6-one
CID 139976467
2-(6-aminohexylamino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136925187
2-[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136788008
N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide
CID 136668766
(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)thiourea
CID 135553588

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one (CID 136779009) is 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one is Cc1ccc(Nc2nc(C(C)C)cc(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is WJLPAGZBDSYCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-8(2)12-7-13(19)18-14(17-12)16-10-5-4-9(3)11(15)6-10/h4-8H,1-3H3,(H2,16,17,18,19).
What are the key properties of 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 277.75 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136779009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).