2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C19H18N6O2S — CID 2087479

IUPAC2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C19H18N6O2S/c1-12-4-6-16(27-3)15(8-12)25-19(21-22-23-25)28-11-14-9-18(26)24-10-13(2)5-7-17(24)20-14/h4-10H,11H2,1-3H3
InChIKeyWBBATMQYXAEXOZ-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.59
Rot. Bonds5

About 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 2087479) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID2087479
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C19H18N6O2S/c1-12-4-6-16(27-3)15(8-12)25-19(21-22-23-25)28-11-14-9-18(26)24-10-13(2)5-7-17(24)20-14/h4-10H,11H2,1-3H3
InChIKeyWBBATMQYXAEXOZ-UHFFFAOYSA-N
XLogP2.59
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 2087479) is 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1.
What is the InChIKey of 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WBBATMQYXAEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-12-4-6-16(27-3)15(8-12)25-19(21-22-23-25)28-11-14-9-18(26)24-10-13(2)5-7-17(24)20-14/h4-10H,11H2,1-3H3.
What are the key properties of 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 394.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2087479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).