4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine

C22H18N6O2 — CID 23482022

IUPAC4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccncc2)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18N6O2/c29-28(30)20-21(26-18-11-13-23-14-12-18)24-15-25-22(20)27-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,19H,(H2,23,24,25,26,27)
InChIKeyGIRYOKDTBCAFQW-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.72
Rot. Bonds7

About 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine

4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 23482022) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
PubChem CID23482022
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccncc2)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18N6O2/c29-28(30)20-21(26-18-11-13-23-14-12-18)24-15-25-22(20)27-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,19H,(H2,23,24,25,26,27)
InChIKeyGIRYOKDTBCAFQW-UHFFFAOYSA-N
XLogP4.72
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529060
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
4-N-benzhydryl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531679
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526
6-(4-benzhydrylpiperazin-1-yl)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481939
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22534558
4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494815
4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine (CID 23482022) is 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccncc2)ncnc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
The InChIKey is GIRYOKDTBCAFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c29-28(30)20-21(26-18-11-13-23-14-12-18)24-15-25-22(20)27-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,19H,(H2,23,24,25,26,27).
What are the key properties of 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 398.43 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23482022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).