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

C19H22N4O3Se — CID 140618607

IUPAC3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide
SMILESCC(C)(C)c1cc(Nc2ncnc3cc(CO)c(CO)cc23)c(C(N)=O)[se]1
InChIInChI=1S/C19H22N4O3Se/c1-19(2,3)15-6-14(16(27-15)17(20)26)23-18-12-4-10(7-24)11(8-25)5-13(12)21-9-22-18/h4-6,9,24-25H,7-8H2,1-3H3,(H2,20,26)(H,21,22,23)
InChIKeyXPPSDKIQJKXDJT-UHFFFAOYSA-N
MW433.37 g/mol
LogP1.81
Rot. Bonds5

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

3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide (PubChem CID 140618607) has the molecular formula C19H22N4O3Se and a molecular weight of 433.37 g/mol. Its IUPAC name is 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide.

Molecular Properties

Compound Name3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide
PubChem CID140618607
Molecular FormulaC19H22N4O3Se
Molecular Weight433.37 g/mol
Exact Mass434.09
IUPAC Name3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide
SMILESCC(C)(C)c1cc(Nc2ncnc3cc(CO)c(CO)cc23)c(C(N)=O)[se]1
InChIInChI=1S/C19H22N4O3Se/c1-19(2,3)15-6-14(16(27-15)17(20)26)23-18-12-4-10(7-24)11(8-25)5-13(12)21-9-22-18/h4-6,9,24-25H,7-8H2,1-3H3,(H2,20,26)(H,21,22,23)
InChIKeyXPPSDKIQJKXDJT-UHFFFAOYSA-N
XLogP1.81
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide?
The IUPAC name of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide (CID 140618607) is 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide.
What is the SMILES notation for 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide?
The canonical SMILES for 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide is CC(C)(C)c1cc(Nc2ncnc3cc(CO)c(CO)cc23)c(C(N)=O)[se]1.
What is the InChIKey of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide?
The InChIKey is XPPSDKIQJKXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3Se/c1-19(2,3)15-6-14(16(27-15)17(20)26)23-18-12-4-10(7-24)11(8-25)5-13(12)21-9-22-18/h4-6,9,24-25H,7-8H2,1-3H3,(H2,20,26)(H,21,22,23).
What are the key properties of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide?
3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide has a molecular weight of 433.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 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]amino]-5-tert-butylselenophene-2-carboxamide is sourced from PubChem (CID 140618607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).