2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine

C19H14N6O2 — CID 20826973

IUPAC2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1
InChIInChI=1S/C19H14N6O2/c26-25(27)16-7-5-14(6-8-16)23-19-20-10-9-18(24-19)22-15-11-13-3-1-2-4-17(13)21-12-15/h1-12H,(H2,20,22,23,24)
InChIKeyVZTFQSZVCJWFEN-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.42
Rot. Bonds5

About 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine

2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 20826973) has the molecular formula C19H14N6O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID20826973
Molecular FormulaC19H14N6O2
Molecular Weight358.36 g/mol
Exact Mass358.12
IUPAC Name2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1
InChIInChI=1S/C19H14N6O2/c26-25(27)16-7-5-14(6-8-16)23-19-20-10-9-18(24-19)22-15-11-13-3-1-2-4-17(13)21-12-15/h1-12H,(H2,20,22,23,24)
InChIKeyVZTFQSZVCJWFEN-UHFFFAOYSA-N
XLogP4.42
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.42
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

2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826968
2-N-(1H-indazol-5-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 86210861
4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 20826946
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
2-N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826921
2-(quinolin-3-ylamino)pyrimidine-4-carbonitrile
CID 107544362
N-naphthalen-2-yl-5-nitropyrimidin-2-amine
CID 2863534
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
2-(quinolin-3-ylamino)pyridine-4-carbonitrile
CID 62783439
(E)-3-(4-nitrophenyl)-N-quinolin-3-ylprop-2-enamide
CID 5372765
2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 86210860
N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
CID 176696423

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 20826973) is 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is O=[N+]([O-])c1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1.
What is the InChIKey of 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is VZTFQSZVCJWFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2/c26-25(27)16-7-5-14(6-8-16)23-19-20-10-9-18(24-19)22-15-11-13-3-1-2-4-17(13)21-12-15/h1-12H,(H2,20,22,23,24).
What are the key properties of 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 358.36 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 20826973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).