4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine

C25H29N5O2 — CID 23488429

IUPAC4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NC2CCCCCC2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29N5O2/c31-30(32)23-24(28-22-15-9-1-2-10-16-22)26-19-27-25(23)29(17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-8,11-14,19,22H,1-2,9-10,15-18H2,(H,26,27,28)
InChIKeyOHKZFRKGYNZOMY-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.73
Rot. Bonds8

About 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine

4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23488429) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
PubChem CID23488429
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NC2CCCCCC2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29N5O2/c31-30(32)23-24(28-22-15-9-1-2-10-16-22)26-19-27-25(23)29(17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-8,11-14,19,22H,1-2,9-10,15-18H2,(H,26,27,28)
InChIKeyOHKZFRKGYNZOMY-UHFFFAOYSA-N
XLogP5.73
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
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

4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 174672636
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate
CID 140662189
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23487797
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
N'-[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537071
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23488332
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 23477993
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine (CID 23488429) is 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NC2CCCCCC2)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is OHKZFRKGYNZOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c31-30(32)23-24(28-22-15-9-1-2-10-16-22)26-19-27-25(23)29(17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-8,11-14,19,22H,1-2,9-10,15-18H2,(H,26,27,28).
What are the key properties of 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine?
4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 431.54 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23488429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).