2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C20H25N3O3 — CID 664237

IUPAC2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NC3CCCCC3)nc(=O)n1CC2
InChIInChI=1S/C20H25N3O3/c1-25-17-10-13-8-9-23-16(15(13)11-18(17)26-2)12-19(22-20(23)24)21-14-6-4-3-5-7-14/h10-12,14H,3-9H2,1-2H3,(H,21,22,24)
InChIKeyQQPRDIQDXNEMGZ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.23
Rot. Bonds4

About 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 664237) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID664237
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NC3CCCCC3)nc(=O)n1CC2
InChIInChI=1S/C20H25N3O3/c1-25-17-10-13-8-9-23-16(15(13)11-18(17)26-2)12-19(22-20(23)24)21-14-6-4-3-5-7-14/h10-12,14H,3-9H2,1-2H3,(H,21,22,24)
InChIKeyQQPRDIQDXNEMGZ-UHFFFAOYSA-N
XLogP3.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 664237) is 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(NC3CCCCC3)nc(=O)n1CC2.
What is the InChIKey of 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QQPRDIQDXNEMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-25-17-10-13-8-9-23-16(15(13)11-18(17)26-2)12-19(22-20(23)24)21-14-6-4-3-5-7-14/h10-12,14H,3-9H2,1-2H3,(H,21,22,24).
What are the key properties of 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 355.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 664237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).