3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide

C20H24N4O3Se — CID 140618606

IUPAC3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide
SMILESCN(c1cc(C(C)(C)C)[se]c1C(N)=O)c1ncnc2cc(CO)c(CO)cc12
InChIInChI=1S/C20H24N4O3Se/c1-20(2,3)16-7-15(17(28-16)18(21)27)24(4)19-13-5-11(8-25)12(9-26)6-14(13)22-10-23-19/h5-7,10,25-26H,8-9H2,1-4H3,(H2,21,27)
InChIKeyRQOBQPKQYIYEAR-UHFFFAOYSA-N
MW447.40 g/mol
LogP1.84
Rot. Bonds5

About 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide

3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide (PubChem CID 140618606) has the molecular formula C20H24N4O3Se and a molecular weight of 447.40 g/mol. Its IUPAC name is 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide.

Molecular Properties

Compound Name3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide
PubChem CID140618606
Molecular FormulaC20H24N4O3Se
Molecular Weight447.40 g/mol
Exact Mass448.10
IUPAC Name3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide
SMILESCN(c1cc(C(C)(C)C)[se]c1C(N)=O)c1ncnc2cc(CO)c(CO)cc12
InChIInChI=1S/C20H24N4O3Se/c1-20(2,3)16-7-15(17(28-16)18(21)27)24(4)19-13-5-11(8-25)12(9-26)6-14(13)22-10-23-19/h5-7,10,25-26H,8-9H2,1-4H3,(H2,21,27)
InChIKeyRQOBQPKQYIYEAR-UHFFFAOYSA-N
XLogP1.84
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide?
The IUPAC name of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide (CID 140618606) is 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide.
What is the SMILES notation for 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide?
The canonical SMILES for 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide is CN(c1cc(C(C)(C)C)[se]c1C(N)=O)c1ncnc2cc(CO)c(CO)cc12.
What is the InChIKey of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide?
The InChIKey is RQOBQPKQYIYEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3Se/c1-20(2,3)16-7-15(17(28-16)18(21)27)24(4)19-13-5-11(8-25)12(9-26)6-14(13)22-10-23-19/h5-7,10,25-26H,8-9H2,1-4H3,(H2,21,27).
What are the key properties of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide?
3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide has a molecular weight of 447.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]-methylamino]-5-tert-butylselenophene-2-carboxamide is sourced from PubChem (CID 140618606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).