4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid

C14H15N3O4 — CID 63263613

IUPAC4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(NCC3COCCO3)ncnc2c1
InChIInChI=1S/C14H15N3O4/c18-14(19)9-1-2-11-12(5-9)16-8-17-13(11)15-6-10-7-20-3-4-21-10/h1-2,5,8,10H,3-4,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyPSCGMTPXGFGAER-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.16
Rot. Bonds4

About 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid

4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid (PubChem CID 63263613) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid
PubChem CID63263613
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(NCC3COCCO3)ncnc2c1
InChIInChI=1S/C14H15N3O4/c18-14(19)9-1-2-11-12(5-9)16-8-17-13(11)15-6-10-7-20-3-4-21-10/h1-2,5,8,10H,3-4,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyPSCGMTPXGFGAER-UHFFFAOYSA-N
XLogP1.16
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid?
The IUPAC name of 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid (CID 63263613) is 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(NCC3COCCO3)ncnc2c1.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid?
The InChIKey is PSCGMTPXGFGAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-14(19)9-1-2-11-12(5-9)16-8-17-13(11)15-6-10-7-20-3-4-21-10/h1-2,5,8,10H,3-4,6-7H2,(H,18,19)(H,15,16,17).
What are the key properties of 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid?
4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid is sourced from PubChem (CID 63263613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).