7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine

C21H15N5 — CID 123812922

IUPAC7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
SMILES[C-]#[N+]c1ccc(-c2ccc3c(NC)nc(-c4cccnc4)nc3c2)cc1
InChIInChI=1S/C21H15N5/c1-22-17-8-5-14(6-9-17)15-7-10-18-19(12-15)25-20(26-21(18)23-2)16-4-3-11-24-13-16/h3-13H,2H3,(H,23,25,26)
InChIKeyHXDFNZQLTAHJJD-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.95
Rot. Bonds3

About 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine

7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 123812922) has the molecular formula C21H15N5 and a molecular weight of 337.39 g/mol. Its IUPAC name is 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound Name7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
PubChem CID123812922
Molecular FormulaC21H15N5
Molecular Weight337.39 g/mol
Exact Mass337.13
IUPAC Name7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
SMILES[C-]#[N+]c1ccc(-c2ccc3c(NC)nc(-c4cccnc4)nc3c2)cc1
InChIInChI=1S/C21H15N5/c1-22-17-8-5-14(6-9-17)15-7-10-18-19(12-15)25-20(26-21(18)23-2)16-4-3-11-24-13-16/h3-13H,2H3,(H,23,25,26)
InChIKeyHXDFNZQLTAHJJD-UHFFFAOYSA-N
XLogP4.95
TPSA55.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine (CID 123812922) is 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine is [C-]#[N+]c1ccc(-c2ccc3c(NC)nc(-c4cccnc4)nc3c2)cc1.
What is the InChIKey of 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is HXDFNZQLTAHJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5/c1-22-17-8-5-14(6-9-17)15-7-10-18-19(12-15)25-20(26-21(18)23-2)16-4-3-11-24-13-16/h3-13H,2H3,(H,23,25,26).
What are the key properties of 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine?
7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 337.39 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-isocyanophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 123812922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).