3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid

C16H24N2O3 — CID 43346221

IUPAC3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCc1nc(=O)n(C2CCCCCC2)c(C)c1CCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-11-14(9-10-15(19)20)12(2)18(16(21)17-11)13-7-5-3-4-6-8-13/h13H,3-10H2,1-2H3,(H,19,20)
InChIKeyXXNUNMKCLQQROL-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.77
Rot. Bonds4

About 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid

3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (PubChem CID 43346221) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
PubChem CID43346221
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCc1nc(=O)n(C2CCCCCC2)c(C)c1CCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-11-14(9-10-15(19)20)12(2)18(16(21)17-11)13-7-5-3-4-6-8-13/h13H,3-10H2,1-2H3,(H,19,20)
InChIKeyXXNUNMKCLQQROL-UHFFFAOYSA-N
XLogP2.77
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227196
2-[4,6-Diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 79218419
3-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]propanoic acid
CID 105933297
2-[1-(2,2-Difluoroethyl)-4,6-diethyl-2-oxopyrimidin-5-yl]acetic acid
CID 113303969
3-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid
CID 115521539
3-(1,4,6-Trimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43145176
3-(4,6-Dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid
CID 43145178
2-(1-Butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)acetic acid
CID 43145181
3-[4,6-Dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid
CID 43145182
2-(4,6-Dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid
CID 43145184
3-(4,6-Dimethyl-2-oxo-1-pentan-2-ylpyrimidin-5-yl)propanoic acid
CID 43145186
2-(1-Butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)acetic acid
CID 43145192

Frequently Asked Questions

What is the IUPAC name of 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (CID 43346221) is 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is Cc1nc(=O)n(C2CCCCCC2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The InChIKey is XXNUNMKCLQQROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-14(9-10-15(19)20)12(2)18(16(21)17-11)13-7-5-3-4-6-8-13/h13H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 43346221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).