3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one

C21H25ClN4O — CID 145439602

IUPAC3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(Cl)cc3c(=O)n(C3CCCCC3)c2n1
InChIInChI=1S/C21H25ClN4O/c1-2-3-11-23-21-24-13-18-16-10-9-14(22)12-17(16)20(27)26(19(18)25-21)15-7-5-4-6-8-15/h9-10,12-13,15H,2-8,11H2,1H3,(H,23,24,25)
InChIKeyOERPFLLQBGDAFS-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.32
Rot. Bonds5

About 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one

3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one (PubChem CID 145439602) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one
PubChem CID145439602
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(Cl)cc3c(=O)n(C3CCCCC3)c2n1
InChIInChI=1S/C21H25ClN4O/c1-2-3-11-23-21-24-13-18-16-10-9-14(22)12-17(16)20(27)26(19(18)25-21)15-7-5-4-6-8-15/h9-10,12-13,15H,2-8,11H2,1H3,(H,23,24,25)
InChIKeyOERPFLLQBGDAFS-UHFFFAOYSA-N
XLogP5.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163839
3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one
CID 134163812
tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
CID 122695854
3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163804
5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
CID 148972465
5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163777
2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
CID 178100225
N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 126513685
5-amino-8-cyclohexyl-2-(hexan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 143885421
3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163843
2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide
CID 178100178
N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 144944042

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one (CID 145439602) is 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one is CCCCNc1ncc2c3ccc(Cl)cc3c(=O)n(C3CCCCC3)c2n1.
What is the InChIKey of 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is OERPFLLQBGDAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-2-3-11-23-21-24-13-18-16-10-9-14(22)12-17(16)20(27)26(19(18)25-21)15-7-5-4-6-8-15/h9-10,12-13,15H,2-8,11H2,1H3,(H,23,24,25).
What are the key properties of 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one?
3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 384.91 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 145439602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).