4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine

C21H23FN4 — CID 134106271

IUPAC4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine
SMILESFc1ccccc1CNc1nc(NC2CCCCC2)c2ccccc2n1
InChIInChI=1S/C21H23FN4/c22-18-12-6-4-8-15(18)14-23-21-25-19-13-7-5-11-17(19)20(26-21)24-16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2,(H2,23,24,25,26)
InChIKeyRNNVEWXUBNCQKT-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.13
Rot. Bonds5

About 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine

4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine (PubChem CID 134106271) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine
PubChem CID134106271
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine
SMILESFc1ccccc1CNc1nc(NC2CCCCC2)c2ccccc2n1
InChIInChI=1S/C21H23FN4/c22-18-12-6-4-8-15(18)14-23-21-25-19-13-7-5-11-17(19)20(26-21)24-16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2,(H2,23,24,25,26)
InChIKeyRNNVEWXUBNCQKT-UHFFFAOYSA-N
XLogP5.13
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine (CID 134106271) is 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine is Fc1ccccc1CNc1nc(NC2CCCCC2)c2ccccc2n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine?
The InChIKey is RNNVEWXUBNCQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4/c22-18-12-6-4-8-15(18)14-23-21-25-19-13-7-5-11-17(19)20(26-21)24-16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2,(H2,23,24,25,26).
What are the key properties of 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine?
4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine has a molecular weight of 350.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 134106271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).