(4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate

C14H11BrN4O2 — CID 17465323

IUPAC(4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESNc1nc(COC(=O)c2cc(Br)c[nH]2)nc2ccccc12
InChIInChI=1S/C14H11BrN4O2/c15-8-5-11(17-6-8)14(20)21-7-12-18-10-4-2-1-3-9(10)13(16)19-12/h1-6,17H,7H2,(H2,16,18,19)
InChIKeyADCPEDVTBUITCQ-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.66
Rot. Bonds3

About (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate

(4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 17465323) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID17465323
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name(4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESNc1nc(COC(=O)c2cc(Br)c[nH]2)nc2ccccc12
InChIInChI=1S/C14H11BrN4O2/c15-8-5-11(17-6-8)14(20)21-7-12-18-10-4-2-1-3-9(10)13(16)19-12/h1-6,17H,7H2,(H2,16,18,19)
InChIKeyADCPEDVTBUITCQ-UHFFFAOYSA-N
XLogP2.66
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate (CID 17465323) is (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate is Nc1nc(COC(=O)c2cc(Br)c[nH]2)nc2ccccc12.
What is the InChIKey of (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is ADCPEDVTBUITCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c15-8-5-11(17-6-8)14(20)21-7-12-18-10-4-2-1-3-9(10)13(16)19-12/h1-6,17H,7H2,(H2,16,18,19).
What are the key properties of (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate?
(4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 347.17 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoquinazolin-2-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17465323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).