2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one

C14H17N3OS — CID 64611355

IUPAC2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(N)C(C)Sc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C14H17N3OS/c1-9-3-5-11(6-4-9)13(15)10(2)19-14-16-8-7-12(18)17-14/h3-8,10,13H,15H2,1-2H3,(H,16,17,18)
InChIKeyKCBFAIYSTFAADN-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.26
Rot. Bonds4

About 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one

2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 64611355) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID64611355
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(N)C(C)Sc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C14H17N3OS/c1-9-3-5-11(6-4-9)13(15)10(2)19-14-16-8-7-12(18)17-14/h3-8,10,13H,15H2,1-2H3,(H,16,17,18)
InChIKeyKCBFAIYSTFAADN-UHFFFAOYSA-N
XLogP2.26
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one (CID 64611355) is 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one is Cc1ccc(C(N)C(C)Sc2nccc(=O)[nH]2)cc1.
What is the InChIKey of 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is KCBFAIYSTFAADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9-3-5-11(6-4-9)13(15)10(2)19-14-16-8-7-12(18)17-14/h3-8,10,13H,15H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one?
2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 275.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 64611355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).