4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine

C13H14FN5O2 — CID 38741029

IUPAC4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14FN5O2/c1-15-12-11(19(20)21)13(18-8-17-12)16-6-5-9-3-2-4-10(14)7-9/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyRYTNCZLRBZIVPA-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.22
Rot. Bonds6

About 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 38741029) has the molecular formula C13H14FN5O2 and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID38741029
Molecular FormulaC13H14FN5O2
Molecular Weight291.29 g/mol
Exact Mass291.11
IUPAC Name4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14FN5O2/c1-15-12-11(19(20)21)13(18-8-17-12)16-6-5-9-3-2-4-10(14)7-9/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyRYTNCZLRBZIVPA-UHFFFAOYSA-N
XLogP2.22
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.22
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-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726833
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
N-[2-(3-fluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81138476
3,5-dichloro-6-N-[2-(3-fluorophenyl)ethyl]-2-N-methylpyridine-2,6-diamine
CID 102756176
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 80817532
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 62911771
6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 78955451
3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
CID 75477742

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 38741029) is 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCCc2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is RYTNCZLRBZIVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O2/c1-15-12-11(19(20)21)13(18-8-17-12)16-6-5-9-3-2-4-10(14)7-9/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 291.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 38741029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).