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

C20H24N4O3Se — CID 140618605

IUPAC3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide
SMILESCc1nc(Nc2cc(C(C)(C)C)[se]c2C(N)=O)c2cc(CO)c(CO)cc2n1
InChIInChI=1S/C20H24N4O3Se/c1-10-22-14-6-12(9-26)11(8-25)5-13(14)19(23-10)24-15-7-16(20(2,3)4)28-17(15)18(21)27/h5-7,25-26H,8-9H2,1-4H3,(H2,21,27)(H,22,23,24)
InChIKeyCYHAVEHJKDMBDY-UHFFFAOYSA-N
MW447.40 g/mol
LogP2.12
Rot. Bonds5

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

3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide (PubChem CID 140618605) has the molecular formula C20H24N4O3Se and a molecular weight of 447.40 g/mol. Its IUPAC name is 3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide.

Molecular Properties

Compound Name3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide
PubChem CID140618605
Molecular FormulaC20H24N4O3Se
Molecular Weight447.40 g/mol
Exact Mass448.10
IUPAC Name3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide
SMILESCc1nc(Nc2cc(C(C)(C)C)[se]c2C(N)=O)c2cc(CO)c(CO)cc2n1
InChIInChI=1S/C20H24N4O3Se/c1-10-22-14-6-12(9-26)11(8-25)5-13(14)19(23-10)24-15-7-16(20(2,3)4)28-17(15)18(21)27/h5-7,25-26H,8-9H2,1-4H3,(H2,21,27)(H,22,23,24)
InChIKeyCYHAVEHJKDMBDY-UHFFFAOYSA-N
XLogP2.12
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.12
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)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide?
The IUPAC name of 3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide (CID 140618605) is 3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide.
What is the SMILES notation for 3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide?
The canonical SMILES for 3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide is Cc1nc(Nc2cc(C(C)(C)C)[se]c2C(N)=O)c2cc(CO)c(CO)cc2n1.
What is the InChIKey of 3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide?
The InChIKey is CYHAVEHJKDMBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3Se/c1-10-22-14-6-12(9-26)11(8-25)5-13(14)19(23-10)24-15-7-16(20(2,3)4)28-17(15)18(21)27/h5-7,25-26H,8-9H2,1-4H3,(H2,21,27)(H,22,23,24).
What are the key properties of 3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide?
3-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide has a molecular weight of 447.40 g/mol, XLogP of 2.12, 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)-2-methylquinazolin-4-yl]amino]-5-tert-butylselenophene-2-carboxamide is sourced from PubChem (CID 140618605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).