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

C16H17F3N4O2 — CID 167923574

IUPAC3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1nc(C(F)(F)F)ccc1Cn1cnc2c(c1=O)CCNCC2
InChIInChI=1S/C16H17F3N4O2/c1-25-14-10(2-3-13(22-14)16(17,18)19)8-23-9-21-12-5-7-20-6-4-11(12)15(23)24/h2-3,9,20H,4-8H2,1H3
InChIKeyVDBPYVCBMZSDID-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.40
Rot. Bonds3

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

3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (PubChem CID 167923574) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
PubChem CID167923574
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1nc(C(F)(F)F)ccc1Cn1cnc2c(c1=O)CCNCC2
InChIInChI=1S/C16H17F3N4O2/c1-25-14-10(2-3-13(22-14)16(17,18)19)8-23-9-21-12-5-7-20-6-4-11(12)15(23)24/h2-3,9,20H,4-8H2,1H3
InChIKeyVDBPYVCBMZSDID-UHFFFAOYSA-N
XLogP1.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (CID 167923574) is 3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is COc1nc(C(F)(F)F)ccc1Cn1cnc2c(c1=O)CCNCC2.
What is the InChIKey of 3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is VDBPYVCBMZSDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-25-14-10(2-3-13(22-14)16(17,18)19)8-23-9-21-12-5-7-20-6-4-11(12)15(23)24/h2-3,9,20H,4-8H2,1H3.
What are the key properties of 3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 354.33 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 167923574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).