N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine

C25H31F3N4 — CID 142127831

IUPACN-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine
SMILESC=C(/C=C\C)NC1=NC(c2ccccc2C(F)(F)F)Nc2ccccc21.CCCCCN
InChIInChI=1S/C20H18F3N3.C5H13N/c1-3-8-13(2)24-19-15-10-5-7-12-17(15)25-18(26-19)14-9-4-6-11-16(14)20(21,22)23;1-2-3-4-5-6/h3-12,18,25H,2H2,1H3,(H,24,26);2-6H2,1H3/b8-3-;
InChIKeyGXCCAANUUHZHQC-NGRDVXTNSA-N
MW444.55 g/mol
LogP6.39
Rot. Bonds6

About N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine

N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine (PubChem CID 142127831) has the molecular formula C25H31F3N4 and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine.

Molecular Properties

Compound NameN-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine
PubChem CID142127831
Molecular FormulaC25H31F3N4
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC NameN-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine
SMILESC=C(/C=C\C)NC1=NC(c2ccccc2C(F)(F)F)Nc2ccccc21.CCCCCN
InChIInChI=1S/C20H18F3N3.C5H13N/c1-3-8-13(2)24-19-15-10-5-7-12-17(15)25-18(26-19)14-9-4-6-11-16(14)20(21,22)23;1-2-3-4-5-6/h3-12,18,25H,2H2,1H3,(H,24,26);2-6H2,1H3/b8-3-;
InChIKeyGXCCAANUUHZHQC-NGRDVXTNSA-N
XLogP6.39
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine?
The IUPAC name of N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine (CID 142127831) is N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine.
What is the SMILES notation for N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine?
The canonical SMILES for N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine is C=C(/C=C\C)NC1=NC(c2ccccc2C(F)(F)F)Nc2ccccc21.CCCCCN.
What is the InChIKey of N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine?
The InChIKey is GXCCAANUUHZHQC-NGRDVXTNSA-N. The full InChI is InChI=1S/C20H18F3N3.C5H13N/c1-3-8-13(2)24-19-15-10-5-7-12-17(15)25-18(26-19)14-9-4-6-11-16(14)20(21,22)23;1-2-3-4-5-6/h3-12,18,25H,2H2,1H3,(H,24,26);2-6H2,1H3/b8-3-;.
What are the key properties of N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine?
N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine has a molecular weight of 444.55 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine is sourced from PubChem (CID 142127831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).