4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine

C21H18N6O2S — CID 23488332

IUPAC4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2nccs2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H18N6O2S/c28-27(29)18-19(25-21-22-11-12-30-21)23-15-24-20(18)26(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H,22,23,24,25)
InChIKeySMKWTQVPRCNQLA-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.79
Rot. Bonds8

About 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine

4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (PubChem CID 23488332) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
PubChem CID23488332
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2nccs2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H18N6O2S/c28-27(29)18-19(25-21-22-11-12-30-21)23-15-24-20(18)26(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H,22,23,24,25)
InChIKeySMKWTQVPRCNQLA-UHFFFAOYSA-N
XLogP4.79
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526939
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
6-N-naphthalen-1-yl-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22527520
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
4-N-benzhydryl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531679
4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23491748
4-N,4-N-dibenzyl-6-N-(3-chloro-4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485212
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531681

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (CID 23488332) is 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2nccs2)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The InChIKey is SMKWTQVPRCNQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c28-27(29)18-19(25-21-22-11-12-30-21)23-15-24-20(18)26(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H,22,23,24,25).
What are the key properties of 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine has a molecular weight of 418.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23488332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).