(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate

C21H23N5O2 — CID 38727411

IUPAC(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate
SMILESNc1nc(COC(=O)c2ccc(N3CCCCCC3)nc2)nc2ccccc12
InChIInChI=1S/C21H23N5O2/c22-20-16-7-3-4-8-17(16)24-18(25-20)14-28-21(27)15-9-10-19(23-13-15)26-11-5-1-2-6-12-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H2,22,24,25)
InChIKeyPGJWFUCDVUTQMP-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.34
Rot. Bonds4

About (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate

(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate (PubChem CID 38727411) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate
PubChem CID38727411
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate
SMILESNc1nc(COC(=O)c2ccc(N3CCCCCC3)nc2)nc2ccccc12
InChIInChI=1S/C21H23N5O2/c22-20-16-7-3-4-8-17(16)24-18(25-20)14-28-21(27)15-9-10-19(23-13-15)26-11-5-1-2-6-12-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H2,22,24,25)
InChIKeyPGJWFUCDVUTQMP-UHFFFAOYSA-N
XLogP3.34
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate?
The IUPAC name of (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate (CID 38727411) is (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate?
The canonical SMILES for (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate is Nc1nc(COC(=O)c2ccc(N3CCCCCC3)nc2)nc2ccccc12.
What is the InChIKey of (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate?
The InChIKey is PGJWFUCDVUTQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-20-16-7-3-4-8-17(16)24-18(25-20)14-28-21(27)15-9-10-19(23-13-15)26-11-5-1-2-6-12-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H2,22,24,25).
What are the key properties of (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate?
(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 38727411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).