1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine

C19H14N6O2S — CID 58932505

IUPAC1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESO=[N+]([O-])c1cccc(Nc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1
InChIInChI=1S/C19H14N6O2S/c26-25(27)16-6-2-5-15(12-16)22-13-3-1-4-14(11-13)23-19-21-8-7-17(24-19)18-20-9-10-28-18/h1-12,22H,(H,21,23,24)
InChIKeyZHPYUTHZHUYLPM-UHFFFAOYSA-N
MW390.43 g/mol
LogP5.00
Rot. Bonds6

About 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine

1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 58932505) has the molecular formula C19H14N6O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID58932505
Molecular FormulaC19H14N6O2S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Name1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESO=[N+]([O-])c1cccc(Nc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1
InChIInChI=1S/C19H14N6O2S/c26-25(27)16-6-2-5-15(12-16)22-13-3-1-4-14(11-13)23-19-21-8-7-17(24-19)18-20-9-10-28-18/h1-12,22H,(H,21,23,24)
InChIKeyZHPYUTHZHUYLPM-UHFFFAOYSA-N
XLogP5.00
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 55.00
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

5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87368526
N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10110093
N-(3-nitrophenyl)-4-(1-oxidopyridin-1-ium-3-yl)pyrimidin-2-amine
CID 22405644
N-[3-[4-(dimethylamino)phenyl]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10292744
N-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 142712821
N-[3-(2,3-dichlorophenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10157736
N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10292069
N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 11673977
3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile
CID 6539306
N-[3-[(3-fluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10134251
N-[3-[(3-aminophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10199490
N-(3,5-dimethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 25169255

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine (CID 58932505) is 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine is O=[N+]([O-])c1cccc(Nc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1.
What is the InChIKey of 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is ZHPYUTHZHUYLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S/c26-25(27)16-6-2-5-15(12-16)22-13-3-1-4-14(11-13)23-19-21-8-7-17(24-19)18-20-9-10-28-18/h1-12,22H,(H,21,23,24).
What are the key properties of 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine?
1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 390.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 58932505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).