[4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid

C22H28ClN5O2 — CID 122686449

IUPAC[4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid
SMILESCCCCNc1ncc2c(n1)N(C1CCC(NC(=O)O)CC1)Cc1cc(Cl)ccc1-2
InChIInChI=1S/C22H28ClN5O2/c1-2-3-10-24-21-25-12-19-18-9-4-15(23)11-14(18)13-28(20(19)27-21)17-7-5-16(6-8-17)26-22(29)30/h4,9,11-12,16-17,26H,2-3,5-8,10,13H2,1H3,(H,29,30)(H,24,25,27)
InChIKeyHWSSQENNCRSGEG-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.91
Rot. Bonds6

About [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid

[4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid (PubChem CID 122686449) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid
PubChem CID122686449
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name[4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid
SMILESCCCCNc1ncc2c(n1)N(C1CCC(NC(=O)O)CC1)Cc1cc(Cl)ccc1-2
InChIInChI=1S/C22H28ClN5O2/c1-2-3-10-24-21-25-12-19-18-9-4-15(23)11-14(18)13-28(20(19)27-21)17-7-5-16(6-8-17)26-22(29)30/h4,9,11-12,16-17,26H,2-3,5-8,10,13H2,1H3,(H,29,30)(H,24,25,27)
InChIKeyHWSSQENNCRSGEG-UHFFFAOYSA-N
XLogP4.91
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
CID 122695904
3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde
CID 122695859
5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine
CID 122686450
tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate
CID 153017691
3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one
CID 145439602
8-[5-methyl-2-(propylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80846542
benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
CID 156703078
5-chloro-N-cyclopropyl-2-methylbenzamide;5-chloro-2-methylbenzoic acid
CID 159378418
4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439924
tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 140752162
4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439784
N-cyclopropyl-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 109361040

Frequently Asked Questions

What is the IUPAC name of [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid (CID 122686449) is [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid is CCCCNc1ncc2c(n1)N(C1CCC(NC(=O)O)CC1)Cc1cc(Cl)ccc1-2.
What is the InChIKey of [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid?
The InChIKey is HWSSQENNCRSGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-2-3-10-24-21-25-12-19-18-9-4-15(23)11-14(18)13-28(20(19)27-21)17-7-5-16(6-8-17)26-22(29)30/h4,9,11-12,16-17,26H,2-3,5-8,10,13H2,1H3,(H,29,30)(H,24,25,27).
What are the key properties of [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid?
[4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid has a molecular weight of 429.95 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 122686449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).