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

C18H17N5O2 — CID 23488261

IUPAC4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O2/c19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,19,20,21)
InChIKeyYQHSIAYMPNZOOZ-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.17
Rot. Bonds6

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

4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23488261) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
PubChem CID23488261
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O2/c19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,19,20,21)
InChIKeyYQHSIAYMPNZOOZ-UHFFFAOYSA-N
XLogP3.17
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.17
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-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23488331
4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23488332
N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80795257
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride
CID 140982169
N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23488416
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 174672636

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine (CID 23488261) is 4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine is Nc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is YQHSIAYMPNZOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,19,20,21).
What are the key properties of 4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine?
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 335.37 g/mol, XLogP of 3.17, 6 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-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23488261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).