5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine

C12H13FN6O2 — CID 118709281

IUPAC5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc(F)cc2)c(N)n1
InChIInChI=1S/C12H13FN6O2/c13-7-3-1-6(2-4-7)8(5-19(20)21)9-10(14)17-12(16)18-11(9)15/h1-4,8H,5H2,(H6,14,15,16,17,18)
InChIKeyMKEHQNZOIMQRQP-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.77
Rot. Bonds4

About 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine

5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine (PubChem CID 118709281) has the molecular formula C12H13FN6O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
PubChem CID118709281
Molecular FormulaC12H13FN6O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc(F)cc2)c(N)n1
InChIInChI=1S/C12H13FN6O2/c13-7-3-1-6(2-4-7)8(5-19(20)21)9-10(14)17-12(16)18-11(9)15/h1-4,8H,5H2,(H6,14,15,16,17,18)
InChIKeyMKEHQNZOIMQRQP-UHFFFAOYSA-N
XLogP0.77
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Ethyl-5-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 13926967
BW 49-371
CID 134619
5-(4-Fluorophenyl)pyrimidin-4-amine
CID 321724
5-(2-Nitro-1-phenylethyl)pyrimidine-2,4,6-triamine
CID 11391674
5-[1-(4-Methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 118709280
4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 118709284
5-[(2-Fluorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 3763519
6-Methyl-5-(4-nitrophenyl)pyrimidine-2,4-diamine
CID 271585
6-Ethyl-5-(4-nitrophenyl)pyrimidine-2,4-diamine
CID 341272
2,4,6-Pyrimidinetriamine, 5-(4-phenylbutyl)-
CID 259669
5-(1-Nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine
CID 118709282
5-(4-Fluorophenyl)pyrimidine-2,4-diamine
CID 33734412

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine (CID 118709281) is 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine is Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc(F)cc2)c(N)n1.
What is the InChIKey of 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The InChIKey is MKEHQNZOIMQRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN6O2/c13-7-3-1-6(2-4-7)8(5-19(20)21)9-10(14)17-12(16)18-11(9)15/h1-4,8H,5H2,(H6,14,15,16,17,18).
What are the key properties of 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine has a molecular weight of 292.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 118709281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).