4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine

C24H20ClN5O2 — CID 23488339

IUPAC4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H20ClN5O2/c25-20-12-7-13-21(14-20)28-23-22(30(31)32)24(27-17-26-23)29(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14,17H,15-16H2,(H,26,27,28)
InChIKeyVVKWLBSQZDNKLW-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.99
Rot. Bonds8

About 4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine

4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23488339) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23488339
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H20ClN5O2/c25-20-12-7-13-21(14-20)28-23-22(30(31)32)24(27-17-26-23)29(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14,17H,15-16H2,(H,26,27,28)
InChIKeyVVKWLBSQZDNKLW-UHFFFAOYSA-N
XLogP5.99
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.99
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-(3-chloro-4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485212
2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493321
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23488332
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22532545

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23488339) is 4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VVKWLBSQZDNKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c25-20-12-7-13-21(14-20)28-23-22(30(31)32)24(27-17-26-23)29(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14,17H,15-16H2,(H,26,27,28).
What are the key properties of 4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 445.91 g/mol, XLogP of 5.99, 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-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23488339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).