2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

C12H17N3OS — CID 136842328

IUPAC2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H17N3OS/c1-4-6-17-7-5-13-10-8-11(16)15-12(14-10)9(2)3/h1,8-9H,5-7H2,2-3H3,(H2,13,14,15,16)
InChIKeyXYGXOBLJOMSNOV-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.67
Rot. Bonds6

About 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842328) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842328
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H17N3OS/c1-4-6-17-7-5-13-10-8-11(16)15-12(14-10)9(2)3/h1,8-9H,5-7H2,2-3H3,(H2,13,14,15,16)
InChIKeyXYGXOBLJOMSNOV-UHFFFAOYSA-N
XLogP1.67
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-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-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842328) is 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is C#CCSCCNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is XYGXOBLJOMSNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-6-17-7-5-13-10-8-11(16)15-12(14-10)9(2)3/h1,8-9H,5-7H2,2-3H3,(H2,13,14,15,16).
What are the key properties of 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 251.35 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).