9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C25H27F3N4O2S — CID 161330599

IUPAC9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCCCCC(OCc1cccc(N2CCN(C)c3nc(C(F)(F)F)ncc3C2=O)c1)c1cccs1
InChIInChI=1S/C25H27F3N4O2S/c1-3-4-9-20(21-10-6-13-35-21)34-16-17-7-5-8-18(14-17)32-12-11-31(2)22-19(23(32)33)15-29-24(30-22)25(26,27)28/h5-8,10,13-15,20H,3-4,9,11-12,16H2,1-2H3
InChIKeyVLJBTZZIEKCNBC-UHFFFAOYSA-N
MW504.58 g/mol
LogP6.10
Rot. Bonds8

About 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 161330599) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID161330599
Molecular FormulaC25H27F3N4O2S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCCCCC(OCc1cccc(N2CCN(C)c3nc(C(F)(F)F)ncc3C2=O)c1)c1cccs1
InChIInChI=1S/C25H27F3N4O2S/c1-3-4-9-20(21-10-6-13-35-21)34-16-17-7-5-8-18(14-17)32-12-11-31(2)22-19(23(32)33)15-29-24(30-22)25(26,27)28/h5-8,10,13-15,20H,3-4,9,11-12,16H2,1-2H3
InChIKeyVLJBTZZIEKCNBC-UHFFFAOYSA-N
XLogP6.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 161330599) is 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CCCCC(OCc1cccc(N2CCN(C)c3nc(C(F)(F)F)ncc3C2=O)c1)c1cccs1.
What is the InChIKey of 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is VLJBTZZIEKCNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-3-4-9-20(21-10-6-13-35-21)34-16-17-7-5-8-18(14-17)32-12-11-31(2)22-19(23(32)33)15-29-24(30-22)25(26,27)28/h5-8,10,13-15,20H,3-4,9,11-12,16H2,1-2H3.
What are the key properties of 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 504.58 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 161330599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).