2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane

C25H33N3O2 — CID 142126192

IUPAC2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane
SMILESC=CC(C)C(=O)O.CCCCC.CNc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C15H13N3.C5H8O2.C5H12/c1-16-15-12-9-5-6-10-13(12)17-14(18-15)11-7-3-2-4-8-11;1-3-4(2)5(6)7;1-3-5-4-2/h2-10H,1H3,(H,16,17,18);3-4H,1H2,2H3,(H,6,7);3-5H2,1-2H3
InChIKeyOESGPCUOKYBHSN-UHFFFAOYSA-N
MW407.56 g/mol
LogP6.43
Rot. Bonds6

About 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane

2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane (PubChem CID 142126192) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane.

Molecular Properties

Compound Name2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane
PubChem CID142126192
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane
SMILESC=CC(C)C(=O)O.CCCCC.CNc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C15H13N3.C5H8O2.C5H12/c1-16-15-12-9-5-6-10-13(12)17-14(18-15)11-7-3-2-4-8-11;1-3-4(2)5(6)7;1-3-5-4-2/h2-10H,1H3,(H,16,17,18);3-4H,1H2,2H3,(H,6,7);3-5H2,1-2H3
InChIKeyOESGPCUOKYBHSN-UHFFFAOYSA-N
XLogP6.43
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane?
The IUPAC name of 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane (CID 142126192) is 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane.
What is the SMILES notation for 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane?
The canonical SMILES for 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane is C=CC(C)C(=O)O.CCCCC.CNc1nc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane?
The InChIKey is OESGPCUOKYBHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3.C5H8O2.C5H12/c1-16-15-12-9-5-6-10-13(12)17-14(18-15)11-7-3-2-4-8-11;1-3-4(2)5(6)7;1-3-5-4-2/h2-10H,1H3,(H,16,17,18);3-4H,1H2,2H3,(H,6,7);3-5H2,1-2H3.
What are the key properties of 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane?
2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane has a molecular weight of 407.56 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-enoic acid;N-methyl-2-phenylquinazolin-4-amine;pentane is sourced from PubChem (CID 142126192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).