4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine

C10H10FN5O2 — CID 154688855

IUPAC4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine
SMILESNC1=CNC=NC1(N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H10FN5O2/c11-8-2-1-6(16(17)18)3-7(8)10(13)9(12)4-14-5-15-10/h1-5H,12-13H2,(H,14,15)
InChIKeyXJQQUEQGCAGBGW-UHFFFAOYSA-N
MW251.22 g/mol
LogP0.28
Rot. Bonds2

About 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine

4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine (PubChem CID 154688855) has the molecular formula C10H10FN5O2 and a molecular weight of 251.22 g/mol. Its IUPAC name is 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine
PubChem CID154688855
Molecular FormulaC10H10FN5O2
Molecular Weight251.22 g/mol
Exact Mass251.08
IUPAC Name4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine
SMILESNC1=CNC=NC1(N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H10FN5O2/c11-8-2-1-6(16(17)18)3-7(8)10(13)9(12)4-14-5-15-10/h1-5H,12-13H2,(H,14,15)
InChIKeyXJQQUEQGCAGBGW-UHFFFAOYSA-N
XLogP0.28
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 118073003
(8R)-8-(2-fluoro-5-nitrophenyl)-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 118190065
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
CID 58376988
6,6-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-2-amine
CID 123590586
1-(2-fluoro-4-nitrophenyl)cyclopentan-1-amine
CID 83412153
(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
CID 118399203
(1R,5R,9R)-5-(2-fluoro-5-nitrophenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-9-ol
CID 11323858
(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 126682366
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705734
(4S,4aS,8aR)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-2-amine
CID 159224190
(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
CID 66562256

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine?
The IUPAC name of 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine (CID 154688855) is 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine.
What is the SMILES notation for 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine?
The canonical SMILES for 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine is NC1=CNC=NC1(N)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine?
The InChIKey is XJQQUEQGCAGBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O2/c11-8-2-1-6(16(17)18)3-7(8)10(13)9(12)4-14-5-15-10/h1-5H,12-13H2,(H,14,15).
What are the key properties of 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine?
4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine has a molecular weight of 251.22 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine is sourced from PubChem (CID 154688855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).