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

C15H18ClN3OS — CID 136779023

IUPAC2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Cl)ccc1Nc1nc(CSC(C)C)cc(=O)[nH]1
InChIInChI=1S/C15H18ClN3OS/c1-9(2)21-8-12-7-14(20)19-15(17-12)18-13-5-4-11(16)6-10(13)3/h4-7,9H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyHDFYOKWYWCVMEH-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.12
Rot. Bonds5

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

2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136779023) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136779023
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Cl)ccc1Nc1nc(CSC(C)C)cc(=O)[nH]1
InChIInChI=1S/C15H18ClN3OS/c1-9(2)21-8-12-7-14(20)19-15(17-12)18-13-5-4-11(16)6-10(13)3/h4-7,9H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyHDFYOKWYWCVMEH-UHFFFAOYSA-N
XLogP4.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779020
2-(5-chloro-2-methylanilino)-4-ethyl-1H-pyrimidin-6-one
CID 136778628
2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779075
2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778990
2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778650
2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778681
2-(5-chloro-2-methylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135459608
2-(benzhydrylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779907
4-butyl-2-(2,4-dimethylanilino)-1H-pyrimidin-6-one
CID 136779086
4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one
CID 136683757
propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136778729
butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136779023) is 2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is Cc1cc(Cl)ccc1Nc1nc(CSC(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is HDFYOKWYWCVMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-9(2)21-8-12-7-14(20)19-15(17-12)18-13-5-4-11(16)6-10(13)3/h4-7,9H,8H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 323.85 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136779023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).