3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one

C15H16ClN3O2 — CID 123859313

IUPAC3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one
SMILESCC1C=CC=C(n2c(C(C)O)cc3ncc(Cl)n3c2=O)C1
InChIInChI=1S/C15H16ClN3O2/c1-9-4-3-5-11(6-9)18-12(10(2)20)7-14-17-8-13(16)19(14)15(18)21/h3-5,7-10,20H,6H2,1-2H3
InChIKeyLYBPAISXEJGZAM-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.64
Rot. Bonds2

About 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one

3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one (PubChem CID 123859313) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one.

Molecular Properties

Compound Name3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one
PubChem CID123859313
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one
SMILESCC1C=CC=C(n2c(C(C)O)cc3ncc(Cl)n3c2=O)C1
InChIInChI=1S/C15H16ClN3O2/c1-9-4-3-5-11(6-9)18-12(10(2)20)7-14-17-8-13(16)19(14)15(18)21/h3-5,7-10,20H,6H2,1-2H3
InChIKeyLYBPAISXEJGZAM-UHFFFAOYSA-N
XLogP2.64
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one?
The IUPAC name of 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one (CID 123859313) is 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one.
What is the SMILES notation for 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one?
The canonical SMILES for 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one is CC1C=CC=C(n2c(C(C)O)cc3ncc(Cl)n3c2=O)C1.
What is the InChIKey of 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one?
The InChIKey is LYBPAISXEJGZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-9-4-3-5-11(6-9)18-12(10(2)20)7-14-17-8-13(16)19(14)15(18)21/h3-5,7-10,20H,6H2,1-2H3.
What are the key properties of 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one?
3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one has a molecular weight of 305.77 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(1-hydroxyethyl)-6-(5-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-c]pyrimidin-5-one is sourced from PubChem (CID 123859313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).