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

C20H16N6O3 — CID 20826968

IUPAC2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N6O3/c1-29-15-6-7-17(18(11-15)26(27)28)24-20-21-9-8-19(25-20)23-14-10-13-4-2-3-5-16(13)22-12-14/h2-12H,1H3,(H2,21,23,24,25)
InChIKeyJKOQENZMLNSUOB-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.43
Rot. Bonds6

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

2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 20826968) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID20826968
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N6O3/c1-29-15-6-7-17(18(11-15)26(27)28)24-20-21-9-8-19(25-20)23-14-10-13-4-2-3-5-16(13)22-12-14/h2-12H,1H3,(H2,21,23,24,25)
InChIKeyJKOQENZMLNSUOB-UHFFFAOYSA-N
XLogP4.43
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.43
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

2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826973
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
2-N-(1H-indazol-5-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 86210861
4-N-(3-methoxyphenyl)-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904627
2-(quinolin-3-ylamino)pyrimidine-4-carbonitrile
CID 107544362
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 142742959
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
7-methoxy-3-(quinolin-3-ylamino)chromen-4-one
CID 71481919
2-N-(2,4-dimethoxyphenyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903143
2-N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826921

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 20826968) is 2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is COc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is JKOQENZMLNSUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-29-15-6-7-17(18(11-15)26(27)28)24-20-21-9-8-19(25-20)23-14-10-13-4-2-3-5-16(13)22-12-14/h2-12H,1H3,(H2,21,23,24,25).
What are the key properties of 2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 388.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 20826968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).