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

C21H19F3N4O — CID 136681967

IUPAC2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c1CCN(Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)16-6-2-1-5-14(16)13-28-11-8-15-17(9-12-28)26-19(27-20(15)29)18-7-3-4-10-25-18/h1-7,10H,8-9,11-13H2,(H,26,27,29)
InChIKeyMYXLMDDPQCLZNJ-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.45
Rot. Bonds3

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

2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136681967) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136681967
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c1CCN(Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)16-6-2-1-5-14(16)13-28-11-8-15-17(9-12-28)26-19(27-20(15)29)18-7-3-4-10-25-18/h1-7,10H,8-9,11-13H2,(H,26,27,29)
InChIKeyMYXLMDDPQCLZNJ-UHFFFAOYSA-N
XLogP3.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136681967) is 2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(-c2ccccn2)nc2c1CCN(Cc1ccccc1C(F)(F)F)CC2.
What is the InChIKey of 2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is MYXLMDDPQCLZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)16-6-2-1-5-14(16)13-28-11-8-15-17(9-12-28)26-19(27-20(15)29)18-7-3-4-10-25-18/h1-7,10H,8-9,11-13H2,(H,26,27,29).
What are the key properties of 2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 400.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136681967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).