2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one

C19H22N4O2S — CID 22518483

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one
SMILESCOc1cccc(CSc2nc3nccnc3c(=O)n2CCC(C)C)c1
InChIInChI=1S/C19H22N4O2S/c1-13(2)7-10-23-18(24)16-17(21-9-8-20-16)22-19(23)26-12-14-5-4-6-15(11-14)25-3/h4-6,8-9,11,13H,7,10,12H2,1-3H3
InChIKeyBVOSPVSFCFJRNI-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.53
Rot. Bonds7

About 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one

2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one (PubChem CID 22518483) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one
PubChem CID22518483
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one
SMILESCOc1cccc(CSc2nc3nccnc3c(=O)n2CCC(C)C)c1
InChIInChI=1S/C19H22N4O2S/c1-13(2)7-10-23-18(24)16-17(21-9-8-20-16)22-19(23)26-12-14-5-4-6-15(11-14)25-3/h4-6,8-9,11,13H,7,10,12H2,1-3H3
InChIKeyBVOSPVSFCFJRNI-UHFFFAOYSA-N
XLogP3.53
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518654
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518637
2-ethylsulfanyl-3-[2-(3-fluorophenyl)ethyl]pteridin-4-one
CID 146271715
2-[(2-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
CID 22518341
5-butyl-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770766
2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 22518469
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518474
2-ethylsulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271710
2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 22518472
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one
CID 22518504
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one (CID 22518483) is 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one is COc1cccc(CSc2nc3nccnc3c(=O)n2CCC(C)C)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one?
The InChIKey is BVOSPVSFCFJRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-13(2)7-10-23-18(24)16-17(21-9-8-20-16)22-19(23)26-12-14-5-4-6-15(11-14)25-3/h4-6,8-9,11,13H,7,10,12H2,1-3H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one?
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one has a molecular weight of 370.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one is sourced from PubChem (CID 22518483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).