6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol

C18H17ClN2O — CID 10757534

IUPAC6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol
SMILESOC1(c2ccc(Cl)cc2)Cc2ccccc2C2=NCCCN21
InChIInChI=1S/C18H17ClN2O/c19-15-8-6-14(7-9-15)18(22)12-13-4-1-2-5-16(13)17-20-10-3-11-21(17)18/h1-2,4-9,22H,3,10-12H2
InChIKeyBWUOGNKEAHOZDR-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.19
Rot. Bonds1

About 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol

6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol (PubChem CID 10757534) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol
PubChem CID10757534
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol
SMILESOC1(c2ccc(Cl)cc2)Cc2ccccc2C2=NCCCN21
InChIInChI=1S/C18H17ClN2O/c19-15-8-6-14(7-9-15)18(22)12-13-4-1-2-5-16(13)17-20-10-3-11-21(17)18/h1-2,4-9,22H,3,10-12H2
InChIKeyBWUOGNKEAHOZDR-UHFFFAOYSA-N
XLogP3.19
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol?
The IUPAC name of 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol (CID 10757534) is 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol.
What is the SMILES notation for 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol?
The canonical SMILES for 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol is OC1(c2ccc(Cl)cc2)Cc2ccccc2C2=NCCCN21.
What is the InChIKey of 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol?
The InChIKey is BWUOGNKEAHOZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c19-15-8-6-14(7-9-15)18(22)12-13-4-1-2-5-16(13)17-20-10-3-11-21(17)18/h1-2,4-9,22H,3,10-12H2.
What are the key properties of 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol?
6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol has a molecular weight of 312.80 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2,3,4,7-tetrahydropyrimido[2,1-a]isoquinolin-6-ol is sourced from PubChem (CID 10757534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).