4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine

C12H12FN5O2 — CID 80817532

IUPAC4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)c2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O2/c1-14-11-10(18(19)20)12(16-7-15-11)17(2)9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H,14,15,16)
InChIKeyAONCAZWZZJJNTM-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.33
Rot. Bonds4

About 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine

4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80817532) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
PubChem CID80817532
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC Name4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)c2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O2/c1-14-11-10(18(19)20)12(16-7-15-11)17(2)9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H,14,15,16)
InChIKeyAONCAZWZZJJNTM-UHFFFAOYSA-N
XLogP2.33
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
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-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726833
4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62101698
3-chloro-N-(3-fluorophenyl)-N-methyl-2-nitroaniline
CID 104838971
4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
4-N-cyclohexyl-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112726456
4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 78958767
4-N-(3-fluorophenyl)-4-N,5-dimethyl-6-N-propylpyrimidine-4,6-diamine
CID 80818099
6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526926
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954
4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526966
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23479662

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine (CID 80817532) is 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(N(C)c2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is AONCAZWZZJJNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2/c1-14-11-10(18(19)20)12(16-7-15-11)17(2)9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 277.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80817532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).