4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one

C10H18N4OS — CID 135974744

IUPAC4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one
SMILESCC(C)NCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C10H18N4OS/c1-7(2)12-4-3-5-16-10-13-8(11)6-9(15)14-10/h6-7,12H,3-5H2,1-2H3,(H3,11,13,14,15)
InChIKeyOGIXSYZJSPNOER-UHFFFAOYSA-N
MW242.35 g/mol
LogP0.83
Rot. Bonds6

About 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135974744) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135974744
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one
SMILESCC(C)NCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C10H18N4OS/c1-7(2)12-4-3-5-16-10-13-8(11)6-9(15)14-10/h6-7,12H,3-5H2,1-2H3,(H3,11,13,14,15)
InChIKeyOGIXSYZJSPNOER-UHFFFAOYSA-N
XLogP0.83
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-((4-amino-6-hydroxypyrimidin-2-yl)thio)-N,N-diethylacetamide
CID 135410824
2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135951885
4-amino-2-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-1H-pyrimidin-6-one
CID 136180803
4-amino-2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-1H-pyrimidin-6-one
CID 136180804
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 135435924
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 135469027
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 135530234
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 135532611
4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one
CID 139472137
6-[2-(Diethylamino)ethylthio]-3-hydropyrimidin-4-one
CID 3530087
2-((2-(Diethylamino)ethyl)thio)pyrimidin-4(1H)-one
CID 4392166
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 9143648

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one (CID 135974744) is 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one is CC(C)NCCCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is OGIXSYZJSPNOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-7(2)12-4-3-5-16-10-13-8(11)6-9(15)14-10/h6-7,12H,3-5H2,1-2H3,(H3,11,13,14,15).
What are the key properties of 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 242.35 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(propan-2-ylamino)propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135974744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).