4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane

C31H26F2N10O2 — CID 158694549

IUPAC4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane
SMILESC.Nc1c(-c2ncccn2)cc(-c2cncc(F)c2)cc1[N+](=O)[O-].Nc1cc(-c2cncc(F)c2)cc(-c2ncccn2)c1N
InChIInChI=1S/C15H10FN5O2.C15H12FN5.CH4/c16-11-4-10(7-18-8-11)9-5-12(15-19-2-1-3-20-15)14(17)13(6-9)21(22)23;16-11-4-10(7-19-8-11)9-5-12(14(18)13(17)6-9)15-20-2-1-3-21-15;/h1-8H,17H2;1-8H,17-18H2;1H4
InChIKeyIGTUHSGRPCXTQG-UHFFFAOYSA-N
MW608.61 g/mol
LogP5.98
Rot. Bonds5

About 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane

4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane (PubChem CID 158694549) has the molecular formula C31H26F2N10O2 and a molecular weight of 608.61 g/mol. Its IUPAC name is 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane.

Molecular Properties

Compound Name4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane
PubChem CID158694549
Molecular FormulaC31H26F2N10O2
Molecular Weight608.61 g/mol
Exact Mass608.22
IUPAC Name4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane
SMILESC.Nc1c(-c2ncccn2)cc(-c2cncc(F)c2)cc1[N+](=O)[O-].Nc1cc(-c2cncc(F)c2)cc(-c2ncccn2)c1N
InChIInChI=1S/C15H10FN5O2.C15H12FN5.CH4/c16-11-4-10(7-18-8-11)9-5-12(15-19-2-1-3-20-15)14(17)13(6-9)21(22)23;16-11-4-10(7-19-8-11)9-5-12(14(18)13(17)6-9)15-20-2-1-3-21-15;/h1-8H,17H2;1-8H,17-18H2;1H4
InChIKeyIGTUHSGRPCXTQG-UHFFFAOYSA-N
XLogP5.98
TPSA198.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-Methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 23323050
10-nitro-N-(3-piperidin-1-ylpropyl)pyrido[3,4-g]quinazolin-2-amine
CID 162663197
N-[3-(4-methylpiperazin-1-yl)propyl]-10-nitropyrido[3,4-g]quinazolin-2-amine
CID 162667180
5-[4-[(4-Fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine
CID 11405037
10-Nitro-5-phenylpyrido[3,4-g]quinazolin-2-amine
CID 155527822
5-Benzyl-10-nitropyrido[3,4-g]quinazolin-2-amine
CID 155555615
10-Nitro-2-phenylpyrido[3,4-g]quinazoline
CID 162645182
N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine
CID 162650580
10-nitro-N-(2-piperidin-1-ylethyl)pyrido[3,4-g]quinazolin-2-amine
CID 162658681
4-[6-(2-Fluoropyridin-3-yl)quinazolin-2-yl]-n-(4-nitrophenyl) piperazine-1-carboxamide
CID 129872180
2-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-quinolin-6-ylquinazolin-4-amine
CID 3856565
4-[3-(3-Nitrophenyl)anilino]-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732389

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane?
The IUPAC name of 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane (CID 158694549) is 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane.
What is the SMILES notation for 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane?
The canonical SMILES for 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane is C.Nc1c(-c2ncccn2)cc(-c2cncc(F)c2)cc1[N+](=O)[O-].Nc1cc(-c2cncc(F)c2)cc(-c2ncccn2)c1N.
What is the InChIKey of 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane?
The InChIKey is IGTUHSGRPCXTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5O2.C15H12FN5.CH4/c16-11-4-10(7-18-8-11)9-5-12(15-19-2-1-3-20-15)14(17)13(6-9)21(22)23;16-11-4-10(7-19-8-11)9-5-12(14(18)13(17)6-9)15-20-2-1-3-21-15;/h1-8H,17H2;1-8H,17-18H2;1H4.
What are the key properties of 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane?
4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane has a molecular weight of 608.61 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;5-(5-fluoro-3-pyridinyl)-3-pyrimidin-2-ylbenzene-1,2-diamine;methane is sourced from PubChem (CID 158694549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).