6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine

C21H27ClN6O2 — CID 23491131

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC2CCCCCC2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN6O2/c22-16-6-5-9-18(14-16)26-10-12-27(13-11-26)21-19(28(29)30)20(23-15-24-21)25-17-7-3-1-2-4-8-17/h5-6,9,14-15,17H,1-4,7-8,10-13H2,(H,23,24,25)
InChIKeyAYOFSUNKXJSEKP-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.50
Rot. Bonds5

About 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine

6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine (PubChem CID 23491131) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
PubChem CID23491131
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC2CCCCCC2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN6O2/c22-16-6-5-9-18(14-16)26-10-12-27(13-11-26)21-19(28(29)30)20(23-15-24-21)25-17-7-3-1-2-4-8-17/h5-6,9,14-15,17H,1-4,7-8,10-13H2,(H,23,24,25)
InChIKeyAYOFSUNKXJSEKP-UHFFFAOYSA-N
XLogP4.50
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23491020
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 23491004
1-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23491009
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23491144
N-cyclohexyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23487672
N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
CID 22003868
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23481027
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine (CID 23491131) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NC2CCCCCC2)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine?
The InChIKey is AYOFSUNKXJSEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c22-16-6-5-9-18(14-16)26-10-12-27(13-11-26)21-19(28(29)30)20(23-15-24-21)25-17-7-3-1-2-4-8-17/h5-6,9,14-15,17H,1-4,7-8,10-13H2,(H,23,24,25).
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine?
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine has a molecular weight of 430.94 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).