4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one

C17H17N3O5 — CID 137044866

IUPAC4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCO2)cc(=O)[nH]1
InChIInChI=1S/C17H17N3O5/c1-10-18-12(7-16(21)19-10)15-8-20(4-5-23-15)17(22)11-2-3-13-14(6-11)25-9-24-13/h2-3,6-7,15H,4-5,8-9H2,1H3,(H,18,19,21)/t15-/m0/s1
InChIKeyXSHYWUAUGPEAQW-HNNXBMFYSA-N
MW343.34 g/mol
LogP1.02
Rot. Bonds2

About 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one

4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137044866) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137044866
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCO2)cc(=O)[nH]1
InChIInChI=1S/C17H17N3O5/c1-10-18-12(7-16(21)19-10)15-8-20(4-5-23-15)17(22)11-2-3-13-14(6-11)25-9-24-13/h2-3,6-7,15H,4-5,8-9H2,1H3,(H,18,19,21)/t15-/m0/s1
InChIKeyXSHYWUAUGPEAQW-HNNXBMFYSA-N
XLogP1.02
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-methyl-4-[(2R)-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 137140116
1,3-benzodioxol-5-yl-[(2R)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 125018775
2-methyl-4-[(2R)-4-(2-methylpyrimidine-4-carbonyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 137131748
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)morpholin-4-yl]methanone
CID 110327211
1,3-benzodioxol-5-yl-[(2S)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 125012365
4-[4-(5-fluoro-2-methoxybenzoyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
CID 136844530
2-methyl-4-[(2S)-4-(4-methyl-1,3-thiazole-5-carbonyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 137168529
2-methyl-4-[(2S)-4-(1-methylimidazole-2-carbonyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 137044847
2-methyl-4-[4-(1-methylimidazole-2-carbonyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 136844513
4-[(2S)-4-(1H-indazole-3-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
CID 137106030
4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid
CID 137145712
4-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid
CID 136844422

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one (CID 137044866) is 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCO2)cc(=O)[nH]1.
What is the InChIKey of 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is XSHYWUAUGPEAQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-10-18-12(7-16(21)19-10)15-8-20(4-5-23-15)17(22)11-2-3-13-14(6-11)25-9-24-13/h2-3,6-7,15H,4-5,8-9H2,1H3,(H,18,19,21)/t15-/m0/s1.
What are the key properties of 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 343.34 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137044866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).