2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

C16H15ClN8OS — CID 55444507

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(C)n(-c2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)n2N)n1
InChIInChI=1S/C16H15ClN8OS/c1-9-5-10(2)25(22-9)15-20-21-16(24(15)18)27-8-12-6-14(26)23-7-11(17)3-4-13(23)19-12/h3-7H,8,18H2,1-2H3
InChIKeyYSKHXETVYDONPO-UHFFFAOYSA-N
MW402.87 g/mol
LogP1.75
Rot. Bonds4

About 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 55444507) has the molecular formula C16H15ClN8OS and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID55444507
Molecular FormulaC16H15ClN8OS
Molecular Weight402.87 g/mol
Exact Mass402.08
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(C)n(-c2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)n2N)n1
InChIInChI=1S/C16H15ClN8OS/c1-9-5-10(2)25(22-9)15-20-21-16(24(15)18)27-8-12-6-14(26)23-7-11(17)3-4-13(23)19-12/h3-7H,8,18H2,1-2H3
InChIKeyYSKHXETVYDONPO-UHFFFAOYSA-N
XLogP1.75
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 55444507) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is Cc1cc(C)n(-c2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)n2N)n1.
What is the InChIKey of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YSKHXETVYDONPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN8OS/c1-9-5-10(2)25(22-9)15-20-21-16(24(15)18)27-8-12-6-14(26)23-7-11(17)3-4-13(23)19-12/h3-7H,8,18H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 402.87 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55444507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).