3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

C15H15F3N4O — CID 167873496

IUPAC3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1c2c(ncn1Cc1ccnc(C(F)(F)F)c1)CCNCC2
InChIInChI=1S/C15H15F3N4O/c16-15(17,18)13-7-10(1-6-20-13)8-22-9-21-12-3-5-19-4-2-11(12)14(22)23/h1,6-7,9,19H,2-5,8H2
InChIKeyXNHCFGYGUVLKTG-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.39
Rot. Bonds2

About 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (PubChem CID 167873496) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
PubChem CID167873496
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1c2c(ncn1Cc1ccnc(C(F)(F)F)c1)CCNCC2
InChIInChI=1S/C15H15F3N4O/c16-15(17,18)13-7-10(1-6-20-13)8-22-9-21-12-3-5-19-4-2-11(12)14(22)23/h1,6-7,9,19H,2-5,8H2
InChIKeyXNHCFGYGUVLKTG-UHFFFAOYSA-N
XLogP1.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (CID 167873496) is 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is O=c1c2c(ncn1Cc1ccnc(C(F)(F)F)c1)CCNCC2.
What is the InChIKey of 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is XNHCFGYGUVLKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c16-15(17,18)13-7-10(1-6-20-13)8-22-9-21-12-3-5-19-4-2-11(12)14(22)23/h1,6-7,9,19H,2-5,8H2.
What are the key properties of 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 324.31 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 167873496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).