6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine

C20H23N5 — CID 137285048

IUPAC6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine
SMILESC/N=C1\NC(C2C=NC=CC2)=NC2CC=C(C3CC=CC=C3N)C=C12
InChIInChI=1S/C20H23N5/c1-22-20-16-11-13(15-6-2-3-7-17(15)21)8-9-18(16)24-19(25-20)14-5-4-10-23-12-14/h2-4,7-8,10-12,14-15,18H,5-6,9,21H2,1H3,(H,22,24,25)
InChIKeyWYWYMRLSMPRZBL-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.66
Rot. Bonds2

About 6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine

6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 137285048) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine
PubChem CID137285048
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine
SMILESC/N=C1\NC(C2C=NC=CC2)=NC2CC=C(C3CC=CC=C3N)C=C12
InChIInChI=1S/C20H23N5/c1-22-20-16-11-13(15-6-2-3-7-17(15)21)8-9-18(16)24-19(25-20)14-5-4-10-23-12-14/h2-4,7-8,10-12,14-15,18H,5-6,9,21H2,1H3,(H,22,24,25)
InChIKeyWYWYMRLSMPRZBL-UHFFFAOYSA-N
XLogP2.66
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine (CID 137285048) is 6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine is C/N=C1\NC(C2C=NC=CC2)=NC2CC=C(C3CC=CC=C3N)C=C12.
What is the InChIKey of 6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is WYWYMRLSMPRZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-22-20-16-11-13(15-6-2-3-7-17(15)21)8-9-18(16)24-19(25-20)14-5-4-10-23-12-14/h2-4,7-8,10-12,14-15,18H,5-6,9,21H2,1H3,(H,22,24,25).
What are the key properties of 6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine?
6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 333.44 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 137285048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).