4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide

C12H10FN5O3 — CID 62172631

IUPAC4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide
SMILESCNc1cc(C(=O)Nc2ncccn2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10FN5O3/c1-14-9-5-7(10(18(20)21)6-8(9)13)11(19)17-12-15-3-2-4-16-12/h2-6,14H,1H3,(H,15,16,17,19)
InChIKeyQEZCGHURUGXTDT-UHFFFAOYSA-N
MW291.24 g/mol
LogP1.82
Rot. Bonds4

About 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide

4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide (PubChem CID 62172631) has the molecular formula C12H10FN5O3 and a molecular weight of 291.24 g/mol. Its IUPAC name is 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide
PubChem CID62172631
Molecular FormulaC12H10FN5O3
Molecular Weight291.24 g/mol
Exact Mass291.08
IUPAC Name4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide
SMILESCNc1cc(C(=O)Nc2ncccn2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10FN5O3/c1-14-9-5-7(10(18(20)21)6-8(9)13)11(19)17-12-15-3-2-4-16-12/h2-6,14H,1H3,(H,15,16,17,19)
InChIKeyQEZCGHURUGXTDT-UHFFFAOYSA-N
XLogP1.82
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
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

4-fluoro-5-(methylamino)-2-nitro-N-pyridin-2-ylbenzamide
CID 62171860
4-fluoro-5-(methylamino)-2-nitro-N-pyridin-4-ylbenzamide
CID 62165049
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62180358
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
N-(3-chloro-2-pyridinyl)-4,5-difluoro-2-nitrobenzamide
CID 103943536
4-fluoro-5-hydrazinyl-2-nitro-N-pyridin-4-ylbenzamide
CID 62242174
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094
5-amino-4-fluoro-2-nitro-N-pyridin-2-ylbenzamide
CID 62154161
N-cyclopropyl-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62168087

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide?
The IUPAC name of 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide (CID 62172631) is 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide?
The canonical SMILES for 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide is CNc1cc(C(=O)Nc2ncccn2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide?
The InChIKey is QEZCGHURUGXTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O3/c1-14-9-5-7(10(18(20)21)6-8(9)13)11(19)17-12-15-3-2-4-16-12/h2-6,14H,1H3,(H,15,16,17,19).
What are the key properties of 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide?
4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide has a molecular weight of 291.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 62172631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).