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

C14H16ClN3O — CID 136779020

IUPAC2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1cc(Cl)ccc1Nc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H16ClN3O/c1-8(2)12-7-13(19)18-14(17-12)16-11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyYLBRCNUBLMXIEO-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.60
Rot. Bonds3

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

2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136779020) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136779020
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1cc(Cl)ccc1Nc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H16ClN3O/c1-8(2)12-7-13(19)18-14(17-12)16-11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyYLBRCNUBLMXIEO-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-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779023
2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779009
2-(3-methyl-4-propan-2-ylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779252
2-(5-chloro-2-methylanilino)-4-ethyl-1H-pyrimidin-6-one
CID 136778628
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-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136788133
4-propan-2-yl-2-(2-propoxyanilino)-1H-pyrimidin-6-one
CID 135899964
2-(5-chloro-2-methylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135459608
5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one
CID 136779025
2-[(4-methylphenyl)methylamino]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779642
N-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)nitramide
CID 136668766

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one (CID 136779020) is 2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one is Cc1cc(Cl)ccc1Nc1nc(C(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is YLBRCNUBLMXIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-8(2)12-7-13(19)18-14(17-12)16-11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H2,16,17,18,19).
What are the key properties of 2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one?
2-(4-chloro-2-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-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136779020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).