3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde

C18H20N2O4 — CID 10903565

IUPAC3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde
SMILESCOc1ccc2c(c1)CN(c1ccc(OC)cc1CO)CN2C=O
InChIInChI=1S/C18H20N2O4/c1-23-15-3-5-17-13(7-15)9-19(11-20(17)12-22)18-6-4-16(24-2)8-14(18)10-21/h3-8,12,21H,9-11H2,1-2H3
InChIKeyZPMNGXXERQAMJD-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.14
Rot. Bonds5

About 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde (PubChem CID 10903565) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde
PubChem CID10903565
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde
SMILESCOc1ccc2c(c1)CN(c1ccc(OC)cc1CO)CN2C=O
InChIInChI=1S/C18H20N2O4/c1-23-15-3-5-17-13(7-15)9-19(11-20(17)12-22)18-6-4-16(24-2)8-14(18)10-21/h3-8,12,21H,9-11H2,1-2H3
InChIKeyZPMNGXXERQAMJD-UHFFFAOYSA-N
XLogP2.14
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde?
The IUPAC name of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde (CID 10903565) is 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde.
What is the SMILES notation for 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde?
The canonical SMILES for 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde is COc1ccc2c(c1)CN(c1ccc(OC)cc1CO)CN2C=O.
What is the InChIKey of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde?
The InChIKey is ZPMNGXXERQAMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-23-15-3-5-17-13(7-15)9-19(11-20(17)12-22)18-6-4-16(24-2)8-14(18)10-21/h3-8,12,21H,9-11H2,1-2H3.
What are the key properties of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde?
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde has a molecular weight of 328.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde is sourced from PubChem (CID 10903565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).