4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C24H18N6O2S — CID 22528526

IUPAC4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2nc3ccccc3s2)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N6O2S/c31-30(32)21-22(28-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17)25-15-26-23(21)29-24-27-18-13-7-8-14-19(18)33-24/h1-15,20H,(H2,25,26,27,28,29)
InChIKeyZHRZCABFVOSIJS-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.94
Rot. Bonds7

About 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22528526) has the molecular formula C24H18N6O2S and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22528526
Molecular FormulaC24H18N6O2S
Molecular Weight454.52 g/mol
Exact Mass454.12
IUPAC Name4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2nc3ccccc3s2)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N6O2S/c31-30(32)21-22(28-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17)25-15-26-23(21)29-24-27-18-13-7-8-14-19(18)33-24/h1-15,20H,(H2,25,26,27,28,29)
InChIKeyZHRZCABFVOSIJS-UHFFFAOYSA-N
XLogP5.94
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.94
H-Bond Donors ≤ 52
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-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484201
4-N-benzhydryl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531679
4-N-(1,3-benzothiazol-2-yl)-6-N-(2-chloro-3-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528610
4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528579
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22528538
4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482022
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994
6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23480612
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526031

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22528526) is 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2nc3ccccc3s2)ncnc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZHRZCABFVOSIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2S/c31-30(32)21-22(28-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17)25-15-26-23(21)29-24-27-18-13-7-8-14-19(18)33-24/h1-15,20H,(H2,25,26,27,28,29).
What are the key properties of 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 454.52 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22528526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).