1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione

C14H22N2O4 — CID 67910694

IUPAC1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione
SMILESCCCC(O)C1C(CO)CC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N2O4/c1-3-4-11(18)12-9(7-17)5-10(12)16-6-8(2)13(19)15-14(16)20/h6,9-12,17-18H,3-5,7H2,1-2H3,(H,15,19,20)
InChIKeyBBWSPQPQLCMCFX-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.18
Rot. Bonds5

About 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione

1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione (PubChem CID 67910694) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione
PubChem CID67910694
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione
SMILESCCCC(O)C1C(CO)CC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N2O4/c1-3-4-11(18)12-9(7-17)5-10(12)16-6-8(2)13(19)15-14(16)20/h6,9-12,17-18H,3-5,7H2,1-2H3,(H,15,19,20)
InChIKeyBBWSPQPQLCMCFX-UHFFFAOYSA-N
XLogP0.18
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 67910696
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102420692
1-[3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097531
1-[(1R,3S,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097532
1-[(1S,2S,3S,4R)-4-(aminomethyl)-2,3-dihydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110153692
1-[(1R,4R)-3-(18F)fluoro-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 158344832
1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione
CID 18950462
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylpyrimidine-2,4-dione
CID 14776483
1-[(5R)-5-(1,2-dihydroxyethyl)-4-ethylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102002427
1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101037148

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione (CID 67910694) is 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione is CCCC(O)C1C(CO)CC1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BBWSPQPQLCMCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-4-11(18)12-9(7-17)5-10(12)16-6-8(2)13(19)15-14(16)20/h6,9-12,17-18H,3-5,7H2,1-2H3,(H,15,19,20).
What are the key properties of 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione?
1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 282.34 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67910694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).