3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one

C18H14N4O2S — CID 18130602

IUPAC3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc2c1=O
InChIInChI=1S/C18H14N4O2S/c1-21-17(24)13-6-2-3-7-14(13)20-18(21)25-11-12-10-16(23)22-9-5-4-8-15(22)19-12/h2-10H,11H2,1H3
InChIKeyNJHALXFMFGUNTB-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.23
Rot. Bonds3

About 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one

3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 18130602) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID18130602
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc2c1=O
InChIInChI=1S/C18H14N4O2S/c1-21-17(24)13-6-2-3-7-14(13)20-18(21)25-11-12-10-16(23)22-9-5-4-8-15(22)19-12/h2-10H,11H2,1H3
InChIKeyNJHALXFMFGUNTB-UHFFFAOYSA-N
XLogP2.23
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4172773
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 4047417
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-phenylethyl)pyrido[2,3-d]pyrimidin-4-one
CID 20879246
2-[[2-(furan-2-yl)quinazolin-4-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51297700
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 18203371
7-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3250794
3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 2980541
2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216820
2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 46805740
2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51259735
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210417

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one (CID 18130602) is 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one is Cn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is NJHALXFMFGUNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-21-17(24)13-6-2-3-7-14(13)20-18(21)25-11-12-10-16(23)22-9-5-4-8-15(22)19-12/h2-10H,11H2,1H3.
What are the key properties of 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one?
3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 350.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 18130602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).