7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C20H26BrN5O — CID 136665826

IUPAC7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)cc2)CC3)CC1
InChIInChI=1S/C20H26BrN5O/c1-24-10-12-26(13-11-24)20-22-18-7-9-25(8-6-17(18)19(27)23-20)14-15-2-4-16(21)5-3-15/h2-5H,6-14H2,1H3,(H,22,23,27)
InChIKeyDUAUQGDGFJNQKM-UHFFFAOYSA-N
MW432.37 g/mol
LogP1.88
Rot. Bonds3

About 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665826) has the molecular formula C20H26BrN5O and a molecular weight of 432.37 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665826
Molecular FormulaC20H26BrN5O
Molecular Weight432.37 g/mol
Exact Mass431.13
IUPAC Name7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)cc2)CC3)CC1
InChIInChI=1S/C20H26BrN5O/c1-24-10-12-26(13-11-24)20-22-18-7-9-25(8-6-17(18)19(27)23-20)14-15-2-4-16(21)5-3-15/h2-5H,6-14H2,1H3,(H,22,23,27)
InChIKeyDUAUQGDGFJNQKM-UHFFFAOYSA-N
XLogP1.88
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665826) is 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)cc2)CC3)CC1.
What is the InChIKey of 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is DUAUQGDGFJNQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O/c1-24-10-12-26(13-11-24)20-22-18-7-9-25(8-6-17(18)19(27)23-20)14-15-2-4-16(21)5-3-15/h2-5H,6-14H2,1H3,(H,22,23,27).
What are the key properties of 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 432.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).