2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

C17H13ClN6OS — CID 18100190

IUPAC2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nnnn2Cc2ccccc2)nc2ccc(Cl)cn12
InChIInChI=1S/C17H13ClN6OS/c18-13-6-7-15-19-14(8-16(25)23(15)10-13)11-26-17-20-21-22-24(17)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2
InChIKeySVAQGNSGUWEXHX-UHFFFAOYSA-N
MW384.85 g/mol
LogP2.67
Rot. Bonds5

About 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 18100190) has the molecular formula C17H13ClN6OS and a molecular weight of 384.85 g/mol. Its IUPAC name is 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID18100190
Molecular FormulaC17H13ClN6OS
Molecular Weight384.85 g/mol
Exact Mass384.06
IUPAC Name2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nnnn2Cc2ccccc2)nc2ccc(Cl)cn12
InChIInChI=1S/C17H13ClN6OS/c18-13-6-7-15-19-14(8-16(25)23(15)10-13)11-26-17-20-21-22-24(17)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2
InChIKeySVAQGNSGUWEXHX-UHFFFAOYSA-N
XLogP2.67
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 18100190) is 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2nnnn2Cc2ccccc2)nc2ccc(Cl)cn12.
What is the InChIKey of 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SVAQGNSGUWEXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6OS/c18-13-6-7-15-19-14(8-16(25)23(15)10-13)11-26-17-20-21-22-24(17)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2.
What are the key properties of 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 384.85 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18100190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).