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

C18H24N4O — CID 136665770

IUPAC2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(CCc1ccccc1)CC2
InChIInChI=1S/C18H24N4O/c1-21(2)18-19-16-10-13-22(12-9-15(16)17(23)20-18)11-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,19,20,23)
InChIKeyUZUUZYHWHDMXKD-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.48
Rot. Bonds4

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

2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665770) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665770
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(CCc1ccccc1)CC2
InChIInChI=1S/C18H24N4O/c1-21(2)18-19-16-10-13-22(12-9-15(16)17(23)20-18)11-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,19,20,23)
InChIKeyUZUUZYHWHDMXKD-UHFFFAOYSA-N
XLogP1.48
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665770) is 2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(C)c1nc2c(c(=O)[nH]1)CCN(CCc1ccccc1)CC2.
What is the InChIKey of 2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is UZUUZYHWHDMXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-21(2)18-19-16-10-13-22(12-9-15(16)17(23)20-18)11-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,19,20,23).
What are the key properties of 2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 312.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-(2-phenylethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).