1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione

C10H16N2O4 — CID 3011856

IUPAC1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCC(CO)CO)c(=O)[nH]c1=O
InChIInChI=1S/C10H16N2O4/c1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,16)
InChIKeyKILTZVMZCMTFFU-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.16
Rot. Bonds5

About 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione

1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 3011856) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione
PubChem CID3011856
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCC(CO)CO)c(=O)[nH]c1=O
InChIInChI=1S/C10H16N2O4/c1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,16)
InChIKeyKILTZVMZCMTFFU-UHFFFAOYSA-N
XLogP-1.16
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-1-{[2,2-Bis(hydroxymethyl)cyclopropylidene]methyl}thymine
CID 6319959
(E)-1-{[2,2-bis-(hydroxymethyl)-cyclopropylidene]methyl}thymine
CID 5271343
1-[4-Hydroxy-3-(hydroxymethyl)-1-butyl]-5-vinyluracil
CID 10037283
1-(3,3-Bishydroxymethylcyclobut-1-yl)-thymine
CID 453451
(4-Hydroxy-2-oxo-butyl)thymine
CID 451945
1-(3,5-Dihydroxypent-1-yl)thymine
CID 452403
1-[(2R,4S)-4-(hydroxymethyl)-4-methyl-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 455169
1-[(2S,4S)-4-(hydroxymethyl)-4-methyl-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 461654
(1'S,2'R)-1-[[2-(Hydroxymethyl)cyclopropyl]methyl]thymine
CID 479229
1-[(3S)-3,5-dihydroxypentyl]-5-methyl-pyrimidine-2,4-dione
CID 503408
1-[(3S,4S)-3,4-bis(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 6477212
1-[(2S)-4,4-bis(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 15956272

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione (CID 3011856) is 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCC(CO)CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KILTZVMZCMTFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,16).
What are the key properties of 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 228.25 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 3011856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).