2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron

C16H16FN6+ — CID 69247498

IUPAC2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
SMILESNc1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1.[H+]
InChIInChI=1S/C16H15FN6/c17-14-9-20-16(22-13-6-2-4-11(19)8-13)23-15(14)21-12-5-1-3-10(18)7-12/h1-9H,18-19H2,(H2,20,21,22,23)/p+1
InChIKeyVDYYZYAHNFWOPX-UHFFFAOYSA-O
MW311.34 g/mol
LogP3.38
Rot. Bonds4

About 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron

2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron (PubChem CID 69247498) has the molecular formula C16H16FN6+ and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron.

Molecular Properties

Compound Name2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
PubChem CID69247498
Molecular FormulaC16H16FN6+
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
SMILESNc1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1.[H+]
InChIInChI=1S/C16H15FN6/c17-14-9-20-16(22-13-6-2-4-11(19)8-13)23-15(14)21-12-5-1-3-10(18)7-12/h1-9H,18-19H2,(H2,20,21,22,23)/p+1
InChIKeyVDYYZYAHNFWOPX-UHFFFAOYSA-O
XLogP3.38
TPSA101.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron?
The IUPAC name of 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron (CID 69247498) is 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron.
What is the SMILES notation for 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron?
The canonical SMILES for 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron is Nc1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1.[H+].
What is the InChIKey of 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron?
The InChIKey is VDYYZYAHNFWOPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15FN6/c17-14-9-20-16(22-13-6-2-4-11(19)8-13)23-15(14)21-12-5-1-3-10(18)7-12/h1-9H,18-19H2,(H2,20,21,22,23)/p+1.
What are the key properties of 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron?
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron has a molecular weight of 311.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron is sourced from PubChem (CID 69247498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).