3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

C13H18N2O3 — CID 139596683

IUPAC3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(c(=O)n1C1CCC(O)CC1)CCC2
InChIInChI=1S/C13H18N2O3/c16-9-6-4-8(5-7-9)15-12(17)10-2-1-3-11(10)14-13(15)18/h8-9,16H,1-7H2,(H,14,18)
InChIKeyPTZBDQNKCNLQFK-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.50
Rot. Bonds1

About 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione (PubChem CID 139596683) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
PubChem CID139596683
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(c(=O)n1C1CCC(O)CC1)CCC2
InChIInChI=1S/C13H18N2O3/c16-9-6-4-8(5-7-9)15-12(17)10-2-1-3-11(10)14-13(15)18/h8-9,16H,1-7H2,(H,14,18)
InChIKeyPTZBDQNKCNLQFK-UHFFFAOYSA-N
XLogP0.50
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione (CID 139596683) is 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is O=c1[nH]c2c(c(=O)n1C1CCC(O)CC1)CCC2.
What is the InChIKey of 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The InChIKey is PTZBDQNKCNLQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-9-6-4-8(5-7-9)15-12(17)10-2-1-3-11(10)14-13(15)18/h8-9,16H,1-7H2,(H,14,18).
What are the key properties of 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione has a molecular weight of 250.30 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxycyclohexyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 139596683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).