4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one

C12H14N4OS — CID 135965777

IUPAC4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(N)c2ccccc2)n1
InChIInChI=1S/C12H14N4OS/c13-9(8-4-2-1-3-5-8)7-18-12-15-10(14)6-11(17)16-12/h1-6,9H,7,13H2,(H3,14,15,16,17)
InChIKeyLXDDNWLKABZNJR-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.14
Rot. Bonds4

About 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one

4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135965777) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135965777
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(N)c2ccccc2)n1
InChIInChI=1S/C12H14N4OS/c13-9(8-4-2-1-3-5-8)7-18-12-15-10(14)6-11(17)16-12/h1-6,9H,7,13H2,(H3,14,15,16,17)
InChIKeyLXDDNWLKABZNJR-UHFFFAOYSA-N
XLogP1.14
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 135625140
4-amino-2-[(5-aminopyrazin-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136726580
4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
CID 135703673
2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136857296
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzyl-2-phenylacetamide
CID 135950983
4-amino-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135500710
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
CID 135990090
4-amino-2-[(3-iodophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135476156
2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136712481
2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136846961

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one (CID 135965777) is 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(N)c2ccccc2)n1.
What is the InChIKey of 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is LXDDNWLKABZNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-9(8-4-2-1-3-5-8)7-18-12-15-10(14)6-11(17)16-12/h1-6,9H,7,13H2,(H3,14,15,16,17).
What are the key properties of 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one?
4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 262.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135965777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).