6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C14H12F3N5OS2 — CID 48914972

IUPAC6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nnc(NCC(F)(F)F)s3)cc(=O)n12
InChIInChI=1S/C14H12F3N5OS2/c1-8-3-2-4-10-19-9(5-11(23)22(8)10)6-24-13-21-20-12(25-13)18-7-14(15,16)17/h2-5H,6-7H2,1H3,(H,18,20)
InChIKeyNPWXWZBDNQSLDU-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.12
Rot. Bonds5

About 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 48914972) has the molecular formula C14H12F3N5OS2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID48914972
Molecular FormulaC14H12F3N5OS2
Molecular Weight387.41 g/mol
Exact Mass387.04
IUPAC Name6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nnc(NCC(F)(F)F)s3)cc(=O)n12
InChIInChI=1S/C14H12F3N5OS2/c1-8-3-2-4-10-19-9(5-11(23)22(8)10)6-24-13-21-20-12(25-13)18-7-14(15,16)17/h2-5H,6-7H2,1H3,(H,18,20)
InChIKeyNPWXWZBDNQSLDU-UHFFFAOYSA-N
XLogP3.12
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-methyl-N-[5-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 20939498
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216821
5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48915004
2-[[4-(ethylamino)quinazolin-2-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46675993
[4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005089
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48924301
7-chloro-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18092528
1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 50802373
6-methyl-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51245265
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8916555
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-bis(thiophen-2-ylmethyl)azanium
CID 8800677
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210410

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 48914972) is 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CSc3nnc(NCC(F)(F)F)s3)cc(=O)n12.
What is the InChIKey of 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NPWXWZBDNQSLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5OS2/c1-8-3-2-4-10-19-9(5-11(23)22(8)10)6-24-13-21-20-12(25-13)18-7-14(15,16)17/h2-5H,6-7H2,1H3,(H,18,20).
What are the key properties of 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 387.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 48914972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).