N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide

C27H26FN5 — CID 142127649

IUPACN-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\c1ccccc1C=C)C1N=C(N/C(=N/CC)c2cc(F)ccc2C)c2ccccc2N1
InChIInChI=1S/C27H26FN5/c1-4-18-10-6-7-11-20(18)24(29)27-31-23-13-9-8-12-21(23)26(33-27)32-25(30-5-2)22-16-19(28)15-14-17(22)3/h4,6-16,27,29,31H,1,5H2,2-3H3,(H,30,32,33)/b29-24+
InChIKeyRWYVLSDPDPFHSO-RMLRFSFXSA-N
MW439.54 g/mol
LogP5.40
Rot. Bonds5

About N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide

N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide (PubChem CID 142127649) has the molecular formula C27H26FN5 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide
PubChem CID142127649
Molecular FormulaC27H26FN5
Molecular Weight439.54 g/mol
Exact Mass439.22
IUPAC NameN-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\c1ccccc1C=C)C1N=C(N/C(=N/CC)c2cc(F)ccc2C)c2ccccc2N1
InChIInChI=1S/C27H26FN5/c1-4-18-10-6-7-11-20(18)24(29)27-31-23-13-9-8-12-21(23)26(33-27)32-25(30-5-2)22-16-19(28)15-14-17(22)3/h4,6-16,27,29,31H,1,5H2,2-3H3,(H,30,32,33)/b29-24+
InChIKeyRWYVLSDPDPFHSO-RMLRFSFXSA-N
XLogP5.40
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide?
The IUPAC name of N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide (CID 142127649) is N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide.
What is the SMILES notation for N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide?
The canonical SMILES for N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide is [H]/N=C(\c1ccccc1C=C)C1N=C(N/C(=N/CC)c2cc(F)ccc2C)c2ccccc2N1.
What is the InChIKey of N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide?
The InChIKey is RWYVLSDPDPFHSO-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H26FN5/c1-4-18-10-6-7-11-20(18)24(29)27-31-23-13-9-8-12-21(23)26(33-27)32-25(30-5-2)22-16-19(28)15-14-17(22)3/h4,6-16,27,29,31H,1,5H2,2-3H3,(H,30,32,33)/b29-24+.
What are the key properties of N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide?
N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide has a molecular weight of 439.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide is sourced from PubChem (CID 142127649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).