5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione

C13H22N2O2 — CID 170680091

IUPAC5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
SMILESCc1cn(C[C@@H](C)CC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C13H22N2O2/c1-9(6-13(3,4)5)7-15-8-10(2)11(16)14-12(15)17/h8-9H,6-7H2,1-5H3,(H,14,16,17)/t9-/m0/s1
InChIKeyVBTSBKSVHOBKTN-VIFPVBQESA-N
MW238.33 g/mol
LogP1.92
Rot. Bonds3

About 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione

5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione (PubChem CID 170680091) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
PubChem CID170680091
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
SMILESCc1cn(C[C@@H](C)CC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C13H22N2O2/c1-9(6-13(3,4)5)7-15-8-10(2)11(16)14-12(15)17/h8-9H,6-7H2,1-5H3,(H,14,16,17)/t9-/m0/s1
InChIKeyVBTSBKSVHOBKTN-VIFPVBQESA-N
XLogP1.92
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2,4-dimethylhexyl]-5-methylpyrimidine-2,4-dione
CID 163296260
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione
CID 89386976
5-methyl-1-(2,2,3-trihydroxybutyl)pyrimidine-2,4-dione
CID 69344214
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
CID 139190226
cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride
CID 154977941
dilithium;5-methyl-1-[(2R)-2-(phosphonatomethoxy)propyl]pyrimidine-2,4-dione
CID 11659294
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782
ethyl (2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 101070065
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
5-methyl-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 20727875

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione (CID 170680091) is 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione is Cc1cn(C[C@@H](C)CC(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione?
The InChIKey is VBTSBKSVHOBKTN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(6-13(3,4)5)7-15-8-10(2)11(16)14-12(15)17/h8-9H,6-7H2,1-5H3,(H,14,16,17)/t9-/m0/s1.
What are the key properties of 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione?
5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione has a molecular weight of 238.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 170680091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).