8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C21H19F3N4OS — CID 42899994

IUPAC8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCn1c(SCc2cc(=O)n3ccc(C)cc3n2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H19F3N4OS/c1-3-7-27-17-10-14(21(22,23)24)4-5-16(17)26-20(27)30-12-15-11-19(29)28-8-6-13(2)9-18(28)25-15/h4-6,8-11H,3,7,12H2,1-2H3
InChIKeyMIFROTPYCWLFSZ-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.07
Rot. Bonds5

About 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 42899994) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID42899994
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCn1c(SCc2cc(=O)n3ccc(C)cc3n2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H19F3N4OS/c1-3-7-27-17-10-14(21(22,23)24)4-5-16(17)26-20(27)30-12-15-11-19(29)28-8-6-13(2)9-18(28)25-15/h4-6,8-11H,3,7,12H2,1-2H3
InChIKeyMIFROTPYCWLFSZ-UHFFFAOYSA-N
XLogP5.07
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 42899994) is 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CCCn1c(SCc2cc(=O)n3ccc(C)cc3n2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MIFROTPYCWLFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-3-7-27-17-10-14(21(22,23)24)4-5-16(17)26-20(27)30-12-15-11-19(29)28-8-6-13(2)9-18(28)25-15/h4-6,8-11H,3,7,12H2,1-2H3.
What are the key properties of 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 432.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42899994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).