2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine

C17H14ClFN6O2 — CID 3429791

IUPAC2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccc(Cl)cc2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClFN6O2/c18-11-3-1-10(2-4-11)9-21-17-23-15(20)14(25(26)27)16(24-17)22-13-7-5-12(19)6-8-13/h1-8H,9H2,(H4,20,21,22,23,24)
InChIKeyDDHDDLPGODILFW-UHFFFAOYSA-N
MW388.79 g/mol
LogP4.12
Rot. Bonds6

About 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine

2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3429791) has the molecular formula C17H14ClFN6O2 and a molecular weight of 388.79 g/mol. Its IUPAC name is 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3429791
Molecular FormulaC17H14ClFN6O2
Molecular Weight388.79 g/mol
Exact Mass388.09
IUPAC Name2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccc(Cl)cc2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClFN6O2/c18-11-3-1-10(2-4-11)9-21-17-23-15(20)14(25(26)27)16(24-17)22-13-7-5-12(19)6-8-13/h1-8H,9H2,(H4,20,21,22,23,24)
InChIKeyDDHDDLPGODILFW-UHFFFAOYSA-N
XLogP4.12
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 54.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3429791) is 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine is Nc1nc(NCc2ccc(Cl)cc2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is DDHDDLPGODILFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN6O2/c18-11-3-1-10(2-4-11)9-21-17-23-15(20)14(25(26)27)16(24-17)22-13-7-5-12(19)6-8-13/h1-8H,9H2,(H4,20,21,22,23,24).
What are the key properties of 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 388.79 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3429791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).