2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide

C22H20F3N5O4 — CID 16730168

IUPAC2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide
SMILESCOc1ccc(OC(F)(F)F)cc1C(=O)NC1CCCCn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C22H20F3N5O4/c1-33-18-6-5-13(34-22(23,24)25)10-14(18)21(32)29-16-4-2-3-9-30-19(31)11-17(28-20(16)30)15-7-8-26-12-27-15/h5-8,10-12,16H,2-4,9H2,1H3,(H,29,32)
InChIKeyOJBGSHCXUDLIIU-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.26
Rot. Bonds5

About 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide

2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide (PubChem CID 16730168) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide
PubChem CID16730168
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide
SMILESCOc1ccc(OC(F)(F)F)cc1C(=O)NC1CCCCn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C22H20F3N5O4/c1-33-18-6-5-13(34-22(23,24)25)10-14(18)21(32)29-16-4-2-3-9-30-19(31)11-17(28-20(16)30)15-7-8-26-12-27-15/h5-8,10-12,16H,2-4,9H2,1H3,(H,29,32)
InChIKeyOJBGSHCXUDLIIU-UHFFFAOYSA-N
XLogP3.26
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

4-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyridine-2-carboxamide
CID 91216129
5-bromo-2-methoxy-N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)benzamide
CID 16730171
2-fluoro-N-(4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)pyridine-3-carboxamide
CID 69022598
4-fluoro-2-methoxy-N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)benzamide
CID 16730172
5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 24991244
5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide
CID 91177490
4-amino-5-chloro-2-methoxy-N-(4-oxo-2-pyridin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)benzamide
CID 16730391
tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 91606260
10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 44600976
N-cyclohexyl-2,5-dimethoxybenzamide
CID 8573659
4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-N-pyridin-4-ylbenzamide
CID 137408801
2-(cyclopentylmethoxy)-N-(2-oxopiperidin-4-yl)-5-(trifluoromethoxy)benzamide
CID 112500190

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide (CID 16730168) is 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide is COc1ccc(OC(F)(F)F)cc1C(=O)NC1CCCCn2c1nc(-c1ccncn1)cc2=O.
What is the InChIKey of 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide?
The InChIKey is OJBGSHCXUDLIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-33-18-6-5-13(34-22(23,24)25)10-14(18)21(32)29-16-4-2-3-9-30-19(31)11-17(28-20(16)30)15-7-8-26-12-27-15/h5-8,10-12,16H,2-4,9H2,1H3,(H,29,32).
What are the key properties of 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide?
2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide has a molecular weight of 475.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 16730168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).