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

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Related Compounds

2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 174077038
4-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 27477893
2-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-1H-benzimidazole
CID 133409910
2-[(2S)-2-benzylpyrrolidin-1-yl]-4-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one;2-[(2S)-2-benzylpyrrolidin-1-yl]-4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one;2-[(2R)-2-benzylpyrrolidin-1-yl]-4-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one;2-[(2R)-2-benzylpyrrolidin-1-yl]-4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 158084949
2-[(2R)-2-benzyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 156533655
2-methyl-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 135592113
2-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 156749658
2-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933162
N-(2,4-dimethoxyphenyl)-4-methyl-6-morpholin-4-ylpyrimidin-2-amine
CID 112912177
2,4-dimethoxy-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122319263
[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 2187036
1-(4-methoxyphenyl)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 122319052

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).