4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid

C13H15N3O4 — CID 63867719

IUPAC4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(N(CCO)CCO)c2ccccc2n1
InChIInChI=1S/C13H15N3O4/c17-7-5-16(6-8-18)12-9-3-1-2-4-10(9)14-11(15-12)13(19)20/h1-4,17-18H,5-8H2,(H,19,20)
InChIKeyYPENIXLGOQYOLI-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.12
Rot. Bonds6

About 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid

4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid (PubChem CID 63867719) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid
PubChem CID63867719
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(N(CCO)CCO)c2ccccc2n1
InChIInChI=1S/C13H15N3O4/c17-7-5-16(6-8-18)12-9-3-1-2-4-10(9)14-11(15-12)13(19)20/h1-4,17-18H,5-8H2,(H,19,20)
InChIKeyYPENIXLGOQYOLI-UHFFFAOYSA-N
XLogP0.12
TPSA106.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid (CID 63867719) is 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid is O=C(O)c1nc(N(CCO)CCO)c2ccccc2n1.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid?
The InChIKey is YPENIXLGOQYOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-7-5-16(6-8-18)12-9-3-1-2-4-10(9)14-11(15-12)13(19)20/h1-4,17-18H,5-8H2,(H,19,20).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid?
4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid is sourced from PubChem (CID 63867719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).