4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

C12H16N4OS — CID 171084023

IUPAC4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(SC)nc2cc[nH]c(=O)c12
InChIInChI=1S/C12H16N4OS/c1-3-4-6-13-10-9-8(5-7-14-11(9)17)15-12(16-10)18-2/h5,7H,3-4,6H2,1-2H3,(H,14,17)(H,13,15,16)
InChIKeyHFXUEWQFALSJTC-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.25
Rot. Bonds5

About 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 171084023) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID171084023
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(SC)nc2cc[nH]c(=O)c12
InChIInChI=1S/C12H16N4OS/c1-3-4-6-13-10-9-8(5-7-14-11(9)17)15-12(16-10)18-2/h5,7H,3-4,6H2,1-2H3,(H,14,17)(H,13,15,16)
InChIKeyHFXUEWQFALSJTC-UHFFFAOYSA-N
XLogP2.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(methylsulfanyl)-5H,6H-pyrido(4,3-d)pyrimidin-5-one
CID 45106207
2-Methylsulfanyl-6-propan-2-ylpyrido[4,3-d]pyrimidin-5-one
CID 20855171
2-(pyrrolidin-3-ylamino)-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 66984794
2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 140570292
6-(2,2-Difluoroethyl)-4-[(1-methylcyclopropyl)amino]-2-methylsulfinylpyrido[4,3-d]pyrimidin-5-one
CID 176165339
6-(2,2-Difluoroethyl)-4-[(1-methylcyclopropyl)amino]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
CID 176165362
7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974340
7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974528
7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974607
2,4-Dimethylpyrido[4,3-d]pyrimidin-5(6H)-one
CID 71377069
4-amino-8-fluoro-7-methyl-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974555
2-[[(3R)-pyrrolidin-3-yl]amino]-4-(2H-pyrrol-4-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 58296283

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (CID 171084023) is 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is CCCCNc1nc(SC)nc2cc[nH]c(=O)c12.
What is the InChIKey of 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is HFXUEWQFALSJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-3-4-6-13-10-9-8(5-7-14-11(9)17)15-12(16-10)18-2/h5,7H,3-4,6H2,1-2H3,(H,14,17)(H,13,15,16).
What are the key properties of 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 264.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171084023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).