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

C17H21BrN4O — CID 136665482

IUPAC7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1Br)CC2
InChIInChI=1S/C17H21BrN4O/c1-21(2)17-19-15-8-10-22(9-7-13(15)16(23)20-17)11-12-5-3-4-6-14(12)18/h3-6H,7-11H2,1-2H3,(H,19,20,23)
InChIKeyZUHVIIYNGIJIRV-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.20
Rot. Bonds3

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

7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665482) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665482
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1Br)CC2
InChIInChI=1S/C17H21BrN4O/c1-21(2)17-19-15-8-10-22(9-7-13(15)16(23)20-17)11-12-5-3-4-6-14(12)18/h3-6H,7-11H2,1-2H3,(H,19,20,23)
InChIKeyZUHVIIYNGIJIRV-UHFFFAOYSA-N
XLogP2.20
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,5-Dibromo-benzylamino)-propylamino]-1,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
CID 135895157
7-(5-bromo-2-fluorobenzyl)-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665818
2-[3-(3,5-Dibromo-benzylamino)-propylamino]-6-phenyl-1H-pyrimidin-4-one
CID 135906472
6-Benzyl-2-[(2-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383004
6-Benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383005
6-Benzyl-2-[(4-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383006
2-(Benzylamino)-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383010
2-(Dimethylamino)-7-[(4-fluorophenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665446
2-(Dimethylamino)-7-{[4-(trifluoromethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665449
2-(Dimethylamino)-7-[(2-fluorophenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665450
7-[(2,4-Difluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665451
7-[(3,4-Difluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665452

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665482) is 7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1Br)CC2.
What is the InChIKey of 7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is ZUHVIIYNGIJIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-21(2)17-19-15-8-10-22(9-7-13(15)16(23)20-17)11-12-5-3-4-6-14(12)18/h3-6H,7-11H2,1-2H3,(H,19,20,23).
What are the key properties of 7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 377.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).