2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid

C18H15ClN4O4 — CID 151142994

IUPAC2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid
SMILESNc1cc2nc(CC(=O)O)nc(Cc3ccc4c(c3)OCO4)c2c(N)c1Cl
InChIInChI=1S/C18H15ClN4O4/c19-17-9(20)5-11-16(18(17)21)10(22-14(23-11)6-15(24)25)3-8-1-2-12-13(4-8)27-7-26-12/h1-2,4-5H,3,6-7,20-21H2,(H,24,25)
InChIKeyMWPAOYFEYFIIBX-UHFFFAOYSA-N
MW386.80 g/mol
LogP2.39
Rot. Bonds4

About 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid

2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid (PubChem CID 151142994) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid
PubChem CID151142994
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Name2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid
SMILESNc1cc2nc(CC(=O)O)nc(Cc3ccc4c(c3)OCO4)c2c(N)c1Cl
InChIInChI=1S/C18H15ClN4O4/c19-17-9(20)5-11-16(18(17)21)10(22-14(23-11)6-15(24)25)3-8-1-2-12-13(4-8)27-7-26-12/h1-2,4-5H,3,6-7,20-21H2,(H,24,25)
InChIKeyMWPAOYFEYFIIBX-UHFFFAOYSA-N
XLogP2.39
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid?
The IUPAC name of 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid (CID 151142994) is 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid.
What is the SMILES notation for 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid?
The canonical SMILES for 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid is Nc1cc2nc(CC(=O)O)nc(Cc3ccc4c(c3)OCO4)c2c(N)c1Cl.
What is the InChIKey of 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid?
The InChIKey is MWPAOYFEYFIIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c19-17-9(20)5-11-16(18(17)21)10(22-14(23-11)6-15(24)25)3-8-1-2-12-13(4-8)27-7-26-12/h1-2,4-5H,3,6-7,20-21H2,(H,24,25).
What are the key properties of 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid?
2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid has a molecular weight of 386.80 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid is sourced from PubChem (CID 151142994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).