7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C13H12ClN5OS2 — CID 18092528

IUPAC7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCNc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1
InChIInChI=1S/C13H12ClN5OS2/c1-2-15-12-17-18-13(22-12)21-7-9-5-11(20)19-6-8(14)3-4-10(19)16-9/h3-6H,2,7H2,1H3,(H,15,17)
InChIKeyWMNNGEKMBFGMLY-UHFFFAOYSA-N
MW353.86 g/mol
LogP2.92
Rot. Bonds5

About 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 18092528) has the molecular formula C13H12ClN5OS2 and a molecular weight of 353.86 g/mol. Its IUPAC name is 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID18092528
Molecular FormulaC13H12ClN5OS2
Molecular Weight353.86 g/mol
Exact Mass353.02
IUPAC Name7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCNc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1
InChIInChI=1S/C13H12ClN5OS2/c1-2-15-12-17-18-13(22-12)21-7-9-5-11(20)19-6-8(14)3-4-10(19)16-9/h3-6H,2,7H2,1H3,(H,15,17)
InChIKeyWMNNGEKMBFGMLY-UHFFFAOYSA-N
XLogP2.92
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7891105
7-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 78814962
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
7-bromo-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 45100195
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
1-(3-fluoro-4-methylphenyl)-3-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 50802424
7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55989165
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
2-methoxy-N-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 50802218
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 66226296

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 18092528) is 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CCNc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1.
What is the InChIKey of 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WMNNGEKMBFGMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5OS2/c1-2-15-12-17-18-13(22-12)21-7-9-5-11(20)19-6-8(14)3-4-10(19)16-9/h3-6H,2,7H2,1H3,(H,15,17).
What are the key properties of 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 353.86 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18092528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).