4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane

C22H20FN6P — CID 145366255

IUPAC4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane
SMILESCCc1cc2ccc(P)cc2nc1-c1cccc(F)c1.N#Cc1c(N)ncnc1N
InChIInChI=1S/C17H15FNP.C5H5N5/c1-2-11-8-12-6-7-15(20)10-16(12)19-17(11)13-4-3-5-14(18)9-13;6-1-3-4(7)9-2-10-5(3)8/h3-10H,2,20H2,1H3;2H,(H4,7,8,9,10)
InChIKeyGPHOKFVWKNHUHJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.62
Rot. Bonds2

About 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane

4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane (PubChem CID 145366255) has the molecular formula C22H20FN6P and a molecular weight of 418.42 g/mol. Its IUPAC name is 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane.

Molecular Properties

Compound Name4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane
PubChem CID145366255
Molecular FormulaC22H20FN6P
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane
SMILESCCc1cc2ccc(P)cc2nc1-c1cccc(F)c1.N#Cc1c(N)ncnc1N
InChIInChI=1S/C17H15FNP.C5H5N5/c1-2-11-8-12-6-7-15(20)10-16(12)19-17(11)13-4-3-5-14(18)9-13;6-1-3-4(7)9-2-10-5(3)8/h3-10H,2,20H2,1H3;2H,(H4,7,8,9,10)
InChIKeyGPHOKFVWKNHUHJ-UHFFFAOYSA-N
XLogP3.62
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane?
The IUPAC name of 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane (CID 145366255) is 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane.
What is the SMILES notation for 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane?
The canonical SMILES for 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane is CCc1cc2ccc(P)cc2nc1-c1cccc(F)c1.N#Cc1c(N)ncnc1N.
What is the InChIKey of 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane?
The InChIKey is GPHOKFVWKNHUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FNP.C5H5N5/c1-2-11-8-12-6-7-15(20)10-16(12)19-17(11)13-4-3-5-14(18)9-13;6-1-3-4(7)9-2-10-5(3)8/h3-10H,2,20H2,1H3;2H,(H4,7,8,9,10).
What are the key properties of 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane?
4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane has a molecular weight of 418.42 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane is sourced from PubChem (CID 145366255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).