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

C15H19N3O2S — CID 136778650

IUPAC2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H19N3O2S/c1-10(2)21-9-12-8-14(19)18-15(17-12)16-11-4-6-13(20-3)7-5-11/h4-8,10H,9H2,1-3H3,(H2,16,17,18,19)
InChIKeyNILPIUADWBHXAL-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.16
Rot. Bonds6

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

2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136778650) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136778650
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H19N3O2S/c1-10(2)21-9-12-8-14(19)18-15(17-12)16-11-4-6-13(20-3)7-5-11/h4-8,10H,9H2,1-3H3,(H2,16,17,18,19)
InChIKeyNILPIUADWBHXAL-UHFFFAOYSA-N
XLogP3.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136778650) is 2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is COc1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is NILPIUADWBHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10(2)21-9-12-8-14(19)18-15(17-12)16-11-4-6-13(20-3)7-5-11/h4-8,10H,9H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 305.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136778650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).