3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane

C39H48ClN7O7Se2 — CID 160881087

IUPAC3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane
SMILESC.CC(C)(C)c1cc(Nc2ncnc3cc(CO)c(CO)cc23)c(C(N)=O)[se]1.CC(C)(C)c1cc(O)c(C(N)=O)[se]1.OCc1cc2ncnc(Cl)c2cc1CO
InChIInChI=1S/C19H22N4O3Se.C10H9ClN2O2.C9H13NO2Se.CH4/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;11-10-8-1-6(3-14)7(4-15)2-9(8)12-5-13-10;1-9(2,3)6-4-5(11)7(13-6)8(10)12;/h4-6,9,24-25H,7-8H2,1-3H3,(H2,20,26)(H,21,22,23);1-2,5,14-15H,3-4H2;4,11H,1-3H3,(H2,10,12);1H4
InChIKeySNAPIPYHYLEFDI-UHFFFAOYSA-N
MW920.23 g/mol
LogP4.56
Rot. Bonds8

About 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane

3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane (PubChem CID 160881087) has the molecular formula C39H48ClN7O7Se2 and a molecular weight of 920.23 g/mol. Its IUPAC name is 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane.

Molecular Properties

Compound Name3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane
PubChem CID160881087
Molecular FormulaC39H48ClN7O7Se2
Molecular Weight920.23 g/mol
Exact Mass921.16
IUPAC Name3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane
SMILESC.CC(C)(C)c1cc(Nc2ncnc3cc(CO)c(CO)cc23)c(C(N)=O)[se]1.CC(C)(C)c1cc(O)c(C(N)=O)[se]1.OCc1cc2ncnc(Cl)c2cc1CO
InChIInChI=1S/C19H22N4O3Se.C10H9ClN2O2.C9H13NO2Se.CH4/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;11-10-8-1-6(3-14)7(4-15)2-9(8)12-5-13-10;1-9(2,3)6-4-5(11)7(13-6)8(10)12;/h4-6,9,24-25H,7-8H2,1-3H3,(H2,20,26)(H,21,22,23);1-2,5,14-15H,3-4H2;4,11H,1-3H3,(H2,10,12);1H4
InChIKeySNAPIPYHYLEFDI-UHFFFAOYSA-N
XLogP4.56
TPSA250.92 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.23
LogP ≤ 54.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane with MolForge

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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;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane?
The IUPAC name of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane (CID 160881087) is 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane.
What is the SMILES notation for 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane?
The canonical SMILES for 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane is C.CC(C)(C)c1cc(Nc2ncnc3cc(CO)c(CO)cc23)c(C(N)=O)[se]1.CC(C)(C)c1cc(O)c(C(N)=O)[se]1.OCc1cc2ncnc(Cl)c2cc1CO.
What is the InChIKey of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane?
The InChIKey is SNAPIPYHYLEFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3Se.C10H9ClN2O2.C9H13NO2Se.CH4/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;11-10-8-1-6(3-14)7(4-15)2-9(8)12-5-13-10;1-9(2,3)6-4-5(11)7(13-6)8(10)12;/h4-6,9,24-25H,7-8H2,1-3H3,(H2,20,26)(H,21,22,23);1-2,5,14-15H,3-4H2;4,11H,1-3H3,(H2,10,12);1H4.
What are the key properties of 3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane?
3-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane has a molecular weight of 920.23 g/mol, XLogP of 4.56, 8 rotatable bonds, 8 hydrogen bond donors, and 12 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;5-tert-butyl-3-hydroxyselenophene-2-carboxamide;[4-chloro-7-(hydroxymethyl)quinazolin-6-yl]methanol;methane is sourced from PubChem (CID 160881087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).