4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one

C12H19N3O3 — CID 18950498

IUPAC4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one
SMILESNc1ccn(C2CCC(CO)C(CO)C2)c(=O)n1
InChIInChI=1S/C12H19N3O3/c13-11-3-4-15(12(18)14-11)10-2-1-8(6-16)9(5-10)7-17/h3-4,8-10,16-17H,1-2,5-7H2,(H2,13,14,18)
InChIKeyHSUKQTVATIZDAG-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.23
Rot. Bonds3

About 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one

4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one (PubChem CID 18950498) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one
PubChem CID18950498
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one
SMILESNc1ccn(C2CCC(CO)C(CO)C2)c(=O)n1
InChIInChI=1S/C12H19N3O3/c13-11-3-4-15(12(18)14-11)10-2-1-8(6-16)9(5-10)7-17/h3-4,8-10,16-17H,1-2,5-7H2,(H2,13,14,18)
InChIKeyHSUKQTVATIZDAG-UHFFFAOYSA-N
XLogP-0.23
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one (CID 18950498) is 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one is Nc1ccn(C2CCC(CO)C(CO)C2)c(=O)n1.
What is the InChIKey of 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one?
The InChIKey is HSUKQTVATIZDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c13-11-3-4-15(12(18)14-11)10-2-1-8(6-16)9(5-10)7-17/h3-4,8-10,16-17H,1-2,5-7H2,(H2,13,14,18).
What are the key properties of 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one?
4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one has a molecular weight of 253.30 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one is sourced from PubChem (CID 18950498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).