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

C15H19N3OS — CID 136778818

IUPAC2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1cccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)c1
InChIInChI=1S/C15H19N3OS/c1-10(2)20-9-13-8-14(19)18-15(17-13)16-12-6-4-5-11(3)7-12/h4-8,10H,9H2,1-3H3,(H2,16,17,18,19)
InChIKeyDZHMNCMITIMVTC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.46
Rot. Bonds5

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

2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136778818) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136778818
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1cccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)c1
InChIInChI=1S/C15H19N3OS/c1-10(2)20-9-13-8-14(19)18-15(17-13)16-12-6-4-5-11(3)7-12/h4-8,10H,9H2,1-3H3,(H2,16,17,18,19)
InChIKeyDZHMNCMITIMVTC-UHFFFAOYSA-N
XLogP3.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779075
4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one
CID 136683757
2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779023
2-(benzhydrylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779907
2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779692
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
4-ethyl-2-(3-hydroxyanilino)-1H-pyrimidin-6-one
CID 135763936
2-(3-hydroxyanilino)-4-propyl-1H-pyrimidin-6-one
CID 135443968

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136778818) is 2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is Cc1cccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)c1.
What is the InChIKey of 2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is DZHMNCMITIMVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-10(2)20-9-13-8-14(19)18-15(17-13)16-12-6-4-5-11(3)7-12/h4-8,10H,9H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 289.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136778818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).