2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine

C27H25FN4O — CID 137052424

IUPAC2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine
SMILESCOc1cccc(-c2ccc3c(c2)/C(=N/Cc2cccc(F)c2)NC(C2=CCCN=C2)N3)c1
InChIInChI=1S/C27H25FN4O/c1-33-23-9-3-6-19(14-23)20-10-11-25-24(15-20)27(30-16-18-5-2-8-22(28)13-18)32-26(31-25)21-7-4-12-29-17-21/h2-3,5-11,13-15,17,26,31H,4,12,16H2,1H3,(H,30,32)
InChIKeyONRLOSKNVNMXPH-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.19
Rot. Bonds5

About 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine

2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine (PubChem CID 137052424) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine.

Molecular Properties

Compound Name2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine
PubChem CID137052424
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine
SMILESCOc1cccc(-c2ccc3c(c2)/C(=N/Cc2cccc(F)c2)NC(C2=CCCN=C2)N3)c1
InChIInChI=1S/C27H25FN4O/c1-33-23-9-3-6-19(14-23)20-10-11-25-24(15-20)27(30-16-18-5-2-8-22(28)13-18)32-26(31-25)21-7-4-12-29-17-21/h2-3,5-11,13-15,17,26,31H,4,12,16H2,1H3,(H,30,32)
InChIKeyONRLOSKNVNMXPH-UHFFFAOYSA-N
XLogP5.19
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-Fluoro-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10157883
6-(2-fluoro-5-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10293583
N-(2,5-difluorophenyl)-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 123229571
N-(2-fluorophenyl)-6-(3-methoxyphenyl)-2-pyridin-3-yl-1,2-dihydroquinazolin-4-amine
CID 123278082
2-(2,3-dihydropyridin-5-yl)-N-(4-fluorophenyl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 123413467
N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 123451029
2-(2,3-dihydropyridin-5-yl)-N-(3-fluorophenyl)-6-(3-methoxyphenyl)quinazolin-4-amine
CID 123586588
3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol
CID 139498491
(2S,10S)-2-(3-fluoro-4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-10-amine
CID 140048833
N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline
CID 141177427
N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 142125625
ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane
CID 142125767

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine?
The IUPAC name of 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine (CID 137052424) is 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine.
What is the SMILES notation for 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine?
The canonical SMILES for 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine is COc1cccc(-c2ccc3c(c2)/C(=N/Cc2cccc(F)c2)NC(C2=CCCN=C2)N3)c1.
What is the InChIKey of 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine?
The InChIKey is ONRLOSKNVNMXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-33-23-9-3-6-19(14-23)20-10-11-25-24(15-20)27(30-16-18-5-2-8-22(28)13-18)32-26(31-25)21-7-4-12-29-17-21/h2-3,5-11,13-15,17,26,31H,4,12,16H2,1H3,(H,30,32).
What are the key properties of 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine?
2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine has a molecular weight of 440.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydropyridin-5-yl)-N-[(3-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-imine is sourced from PubChem (CID 137052424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).