2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one

C23H32N4O4 — CID 168818422

IUPAC2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(C[C@H]2CCCCCN2c2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIInChI=1S/C23H32N4O4/c1-29-19-7-8-20(30-2)17(15-19)14-18-6-4-3-5-9-27(18)23-24-21(16-22(28)25-23)26-10-12-31-13-11-26/h7-8,15-16,18H,3-6,9-14H2,1-2H3,(H,24,25,28)/t18-/m1/s1
InChIKeyWRMYORZNLSVNCM-GOSISDBHSA-N
MW428.53 g/mol
LogP2.62
Rot. Bonds6

About 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one

2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 168818422) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID168818422
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(C[C@H]2CCCCCN2c2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIInChI=1S/C23H32N4O4/c1-29-19-7-8-20(30-2)17(15-19)14-18-6-4-3-5-9-27(18)23-24-21(16-22(28)25-23)26-10-12-31-13-11-26/h7-8,15-16,18H,3-6,9-14H2,1-2H3,(H,24,25,28)/t18-/m1/s1
InChIKeyWRMYORZNLSVNCM-GOSISDBHSA-N
XLogP2.62
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one (CID 168818422) is 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one is COc1ccc(OC)c(C[C@H]2CCCCCN2c2nc(N3CCOCC3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is WRMYORZNLSVNCM-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-29-19-7-8-20(30-2)17(15-19)14-18-6-4-3-5-9-27(18)23-24-21(16-22(28)25-23)26-10-12-31-13-11-26/h7-8,15-16,18H,3-6,9-14H2,1-2H3,(H,24,25,28)/t18-/m1/s1.
What are the key properties of 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 428.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2,5-dimethoxyphenyl)methyl]azepan-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 168818422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).