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

C22H21BrN4O3 — CID 16730171

IUPAC5-bromo-2-methoxy-N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC1CCCCn2c1nc(-c1ccncc1)cc2=O
InChIInChI=1S/C22H21BrN4O3/c1-30-19-6-5-15(23)12-16(19)22(29)26-17-4-2-3-11-27-20(28)13-18(25-21(17)27)14-7-9-24-10-8-14/h5-10,12-13,17H,2-4,11H2,1H3,(H,26,29)
InChIKeyGGKLHFGJCPLDLJ-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.73
Rot. Bonds4

About 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

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 (PubChem CID 16730171) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)benzamide
PubChem CID16730171
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name5-bromo-2-methoxy-N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC1CCCCn2c1nc(-c1ccncc1)cc2=O
InChIInChI=1S/C22H21BrN4O3/c1-30-19-6-5-15(23)12-16(19)22(29)26-17-4-2-3-11-27-20(28)13-18(25-21(17)27)14-7-9-24-10-8-14/h5-10,12-13,17H,2-4,11H2,1H3,(H,26,29)
InChIKeyGGKLHFGJCPLDLJ-UHFFFAOYSA-N
XLogP3.73
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-chloro-N-(4-oxo-2-pyridin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)benzamide
CID 67266038
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
N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-6-thiophen-2-ylpyridine-3-carboxamide
CID 24989770
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
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
5-bromo-N-(4-hydroxycyclohexyl)-2-methoxybenzamide
CID 115277460
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-methoxy-N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]benzamide
CID 25117136
5-bromo-2-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 110633453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Br)cc1C(=O)NC1CCCCn2c1nc(-c1ccncc1)cc2=O.
What is the InChIKey of 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?
The InChIKey is GGKLHFGJCPLDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-30-19-6-5-15(23)12-16(19)22(29)26-17-4-2-3-11-27-20(28)13-18(25-21(17)27)14-7-9-24-10-8-14/h5-10,12-13,17H,2-4,11H2,1H3,(H,26,29).
What are the key properties of 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?
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 has a molecular weight of 469.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16730171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).