4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

C17H19Cl2N5O2 — CID 22530998

IUPAC4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2Cl)ncnc1NC1CCCCCC1
InChIInChI=1S/C17H19Cl2N5O2/c18-12-8-5-9-13(14(12)19)23-17-15(24(25)26)16(20-10-21-17)22-11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H2,20,21,22,23)
InChIKeyBNIHJUGKIFXTED-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.57
Rot. Bonds5

About 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22530998) has the molecular formula C17H19Cl2N5O2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22530998
Molecular FormulaC17H19Cl2N5O2
Molecular Weight396.28 g/mol
Exact Mass395.09
IUPAC Name4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2Cl)ncnc1NC1CCCCCC1
InChIInChI=1S/C17H19Cl2N5O2/c18-12-8-5-9-13(14(12)19)23-17-15(24(25)26)16(20-10-21-17)22-11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H2,20,21,22,23)
InChIKeyBNIHJUGKIFXTED-UHFFFAOYSA-N
XLogP5.57
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-(2-chlorophenyl)-4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22532107
4-N-cyclohexyl-6-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487733
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487762
4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531987
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
6-N-(4-chlorophenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530912
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
6-(2-tert-butylhydrazinyl)-N-(2,3-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22530966
N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491920
N-(2,3-dichlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22530963
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 22530998) is 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2cccc(Cl)c2Cl)ncnc1NC1CCCCCC1.
What is the InChIKey of 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is BNIHJUGKIFXTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O2/c18-12-8-5-9-13(14(12)19)23-17-15(24(25)26)16(20-10-21-17)22-11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H2,20,21,22,23).
What are the key properties of 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 396.28 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22530998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).