1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione

C24H38N4O4 — CID 95346288

IUPAC1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
SMILESCn1c(CN2CCC([C@@H]3CCCCCN3C(=O)C3CCOCC3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C24H38N4O4/c1-25-20(16-22(29)26(2)24(25)31)17-27-12-7-18(8-13-27)21-6-4-3-5-11-28(21)23(30)19-9-14-32-15-10-19/h16,18-19,21H,3-15,17H2,1-2H3/t21-/m0/s1
InChIKeyYBFNUIWBBNNRLW-NRFANRHFSA-N
MW446.59 g/mol
LogP1.49
Rot. Bonds4

About 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione (PubChem CID 95346288) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
PubChem CID95346288
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
SMILESCn1c(CN2CCC([C@@H]3CCCCCN3C(=O)C3CCOCC3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C24H38N4O4/c1-25-20(16-22(29)26(2)24(25)31)17-27-12-7-18(8-13-27)21-6-4-3-5-11-28(21)23(30)19-9-14-32-15-10-19/h16,18-19,21H,3-15,17H2,1-2H3/t21-/m0/s1
InChIKeyYBFNUIWBBNNRLW-NRFANRHFSA-N
XLogP1.49
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
CID 95333643
[(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
CID 95326568
[(2R)-2-[1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
CID 95346086
6-[[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95270913
1,3-dimethyl-6-[(2-methylpiperidin-1-yl)methyl]pyrimidine-2,4-dione
CID 42890000
6-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 63312584
6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 26045062
6-[[4-(aminomethyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 119909687
cyclopropyl-[(2R)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95354750
cyclopropyl-[(2R)-2-[1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95327970
1,3-dimethyl-6-[[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 55703742
oxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
CID 95327965

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione (CID 95346288) is 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione is Cn1c(CN2CCC([C@@H]3CCCCCN3C(=O)C3CCOCC3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is YBFNUIWBBNNRLW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-25-20(16-22(29)26(2)24(25)31)17-27-12-7-18(8-13-27)21-6-4-3-5-11-28(21)23(30)19-9-14-32-15-10-19/h16,18-19,21H,3-15,17H2,1-2H3/t21-/m0/s1.
What are the key properties of 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 446.59 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 95346288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).