6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine

C24H24N6 — CID 175633924

IUPAC6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine
SMILESC=Nc1cnn(C)c1/C=C(\C)c1ccc2ncnc(NC(C)c3ccccc3)c2c1
InChIInChI=1S/C24H24N6/c1-16(12-23-22(25-3)14-28-30(23)4)19-10-11-21-20(13-19)24(27-15-26-21)29-17(2)18-8-6-5-7-9-18/h5-15,17H,3H2,1-2,4H3,(H,26,27,29)/b16-12+
InChIKeyRVVQPCXTSFZZKE-FOWTUZBSSA-N
MW396.50 g/mol
LogP5.43
Rot. Bonds6

About 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine

6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine (PubChem CID 175633924) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine
PubChem CID175633924
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine
SMILESC=Nc1cnn(C)c1/C=C(\C)c1ccc2ncnc(NC(C)c3ccccc3)c2c1
InChIInChI=1S/C24H24N6/c1-16(12-23-22(25-3)14-28-30(23)4)19-10-11-21-20(13-19)24(27-15-26-21)29-17(2)18-8-6-5-7-9-18/h5-15,17H,3H2,1-2,4H3,(H,26,27,29)/b16-12+
InChIKeyRVVQPCXTSFZZKE-FOWTUZBSSA-N
XLogP5.43
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine?
The IUPAC name of 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine (CID 175633924) is 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine.
What is the SMILES notation for 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine?
The canonical SMILES for 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine is C=Nc1cnn(C)c1/C=C(\C)c1ccc2ncnc(NC(C)c3ccccc3)c2c1.
What is the InChIKey of 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine?
The InChIKey is RVVQPCXTSFZZKE-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H24N6/c1-16(12-23-22(25-3)14-28-30(23)4)19-10-11-21-20(13-19)24(27-15-26-21)29-17(2)18-8-6-5-7-9-18/h5-15,17H,3H2,1-2,4H3,(H,26,27,29)/b16-12+.
What are the key properties of 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine?
6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine has a molecular weight of 396.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-[1-methyl-4-(methylideneamino)pyrazol-5-yl]prop-1-en-2-yl]-N-(1-phenylethyl)quinazolin-4-amine is sourced from PubChem (CID 175633924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).