5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione

C12H18N2O4 — CID 134857693

IUPAC5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C2CCC(CO)(CO)CC2)c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c15-6-12(7-16)3-1-8(2-4-12)9-5-13-11(18)14-10(9)17/h5,8,15-16H,1-4,6-7H2,(H2,13,14,17,18)
InChIKeyBXSUHHLXOGSBHC-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.31
Rot. Bonds3

About 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione

5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione (PubChem CID 134857693) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione
PubChem CID134857693
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C2CCC(CO)(CO)CC2)c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c15-6-12(7-16)3-1-8(2-4-12)9-5-13-11(18)14-10(9)17/h5,8,15-16H,1-4,6-7H2,(H2,13,14,17,18)
InChIKeyBXSUHHLXOGSBHC-UHFFFAOYSA-N
XLogP-0.31
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione (CID 134857693) is 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C2CCC(CO)(CO)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BXSUHHLXOGSBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-6-12(7-16)3-1-8(2-4-12)9-5-13-11(18)14-10(9)17/h5,8,15-16H,1-4,6-7H2,(H2,13,14,17,18).
What are the key properties of 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione?
5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione has a molecular weight of 254.29 g/mol, XLogP of -0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-bis(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 134857693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).