4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide

C17H14N4O3 — CID 66763618

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
InChIInChI=1S/C17H14N4O3/c18-16(22)11-2-1-3-12-15(11)20-8-21-17(12)19-7-10-4-5-13-14(6-10)24-9-23-13/h1-6,8H,7,9H2,(H2,18,22)(H,19,20,21)
InChIKeyMTPDPEHTPPGPLH-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.07
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide

4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide (PubChem CID 66763618) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide
PubChem CID66763618
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
InChIInChI=1S/C17H14N4O3/c18-16(22)11-2-1-3-12-15(11)20-8-21-17(12)19-7-10-4-5-13-14(6-10)24-9-23-13/h1-6,8H,7,9H2,(H2,18,22)(H,19,20,21)
InChIKeyMTPDPEHTPPGPLH-UHFFFAOYSA-N
XLogP2.07
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide (CID 66763618) is 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide?
The InChIKey is MTPDPEHTPPGPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-16(22)11-2-1-3-12-15(11)20-8-21-17(12)19-7-10-4-5-13-14(6-10)24-9-23-13/h1-6,8H,7,9H2,(H2,18,22)(H,19,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide?
4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide has a molecular weight of 322.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide is sourced from PubChem (CID 66763618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).