2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine

C27H34F2N4 — CID 142127643

IUPAC2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine
SMILESC/N=C1\NC(c2ccccc2C)Nc2ccccc21.CC.CCCc1cc(F)cc(F)c1N
InChIInChI=1S/C16H17N3.C9H11F2N.C2H6/c1-11-7-3-4-8-12(11)16-18-14-10-6-5-9-13(14)15(17-2)19-16;1-2-3-6-4-7(10)5-8(11)9(6)12;1-2/h3-10,16,18H,1-2H3,(H,17,19);4-5H,2-3,12H2,1H3;1-2H3
InChIKeyCDNPBPKEPRVIJD-UHFFFAOYSA-N
MW452.59 g/mol
LogP6.61
Rot. Bonds3

About 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine

2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine (PubChem CID 142127643) has the molecular formula C27H34F2N4 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine.

Molecular Properties

Compound Name2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine
PubChem CID142127643
Molecular FormulaC27H34F2N4
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine
SMILESC/N=C1\NC(c2ccccc2C)Nc2ccccc21.CC.CCCc1cc(F)cc(F)c1N
InChIInChI=1S/C16H17N3.C9H11F2N.C2H6/c1-11-7-3-4-8-12(11)16-18-14-10-6-5-9-13(14)15(17-2)19-16;1-2-3-6-4-7(10)5-8(11)9(6)12;1-2/h3-10,16,18H,1-2H3,(H,17,19);4-5H,2-3,12H2,1H3;1-2H3
InChIKeyCDNPBPKEPRVIJD-UHFFFAOYSA-N
XLogP6.61
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine?
The IUPAC name of 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine (CID 142127643) is 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine.
What is the SMILES notation for 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine?
The canonical SMILES for 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine is C/N=C1\NC(c2ccccc2C)Nc2ccccc21.CC.CCCc1cc(F)cc(F)c1N.
What is the InChIKey of 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine?
The InChIKey is CDNPBPKEPRVIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3.C9H11F2N.C2H6/c1-11-7-3-4-8-12(11)16-18-14-10-6-5-9-13(14)15(17-2)19-16;1-2-3-6-4-7(10)5-8(11)9(6)12;1-2/h3-10,16,18H,1-2H3,(H,17,19);4-5H,2-3,12H2,1H3;1-2H3.
What are the key properties of 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine?
2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine has a molecular weight of 452.59 g/mol, XLogP of 6.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-propylaniline;ethane;N-methyl-2-(2-methylphenyl)-2,3-dihydro-1H-quinazolin-4-imine is sourced from PubChem (CID 142127643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).