methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate

C18H19N3O4Se — CID 140618612

IUPACmethyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nc(C)nc3cc(CO)c(CO)cc23)c(C)[se]1
InChIInChI=1S/C18H19N3O4Se/c1-9-14(6-16(26-9)18(24)25-3)21-17-13-4-11(7-22)12(8-23)5-15(13)19-10(2)20-17/h4-6,22-23H,7-8H2,1-3H3,(H,19,20,21)
InChIKeyNABIKZLJAQZBFV-UHFFFAOYSA-N
MW420.33 g/mol
LogP1.82
Rot. Bonds5

About methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate

methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate (PubChem CID 140618612) has the molecular formula C18H19N3O4Se and a molecular weight of 420.33 g/mol. Its IUPAC name is methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate
PubChem CID140618612
Molecular FormulaC18H19N3O4Se
Molecular Weight420.33 g/mol
Exact Mass421.05
IUPAC Namemethyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nc(C)nc3cc(CO)c(CO)cc23)c(C)[se]1
InChIInChI=1S/C18H19N3O4Se/c1-9-14(6-16(26-9)18(24)25-3)21-17-13-4-11(7-22)12(8-23)5-15(13)19-10(2)20-17/h4-6,22-23H,7-8H2,1-3H3,(H,19,20,21)
InChIKeyNABIKZLJAQZBFV-UHFFFAOYSA-N
XLogP1.82
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate with MolForge

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Related Compounds

[4-[3-[[7-(hydroxymethyl)-6-methoxy-2-methylquinazolin-4-yl]amino]propyl]-7-methoxy-2-methylquinazolin-6-yl]methanol
CID 147458828
N-(6,7-dimethoxy-2-methylquinazolin-4-yl)acetamide
CID 144858973
[4-[2-[(6-methoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]methanol
CID 133434949
[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]urea
CID 157480962
methyl 6-methoxy-2,4-dimethylquinazoline-7-carboxylate
CID 143096714
methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate
CID 139207868
methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate
CID 139207867
methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate
CID 108778120
methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 35475308
methyl 2-methyl-6-(methylamino)quinazoline-7-carboxylate
CID 175917571
2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide
CID 167266610
N-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]butanamide
CID 159778120

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate?
The IUPAC name of methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate (CID 140618612) is methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate?
The canonical SMILES for methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate is COC(=O)c1cc(Nc2nc(C)nc3cc(CO)c(CO)cc23)c(C)[se]1.
What is the InChIKey of methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate?
The InChIKey is NABIKZLJAQZBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4Se/c1-9-14(6-16(26-9)18(24)25-3)21-17-13-4-11(7-22)12(8-23)5-15(13)19-10(2)20-17/h4-6,22-23H,7-8H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate?
methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate has a molecular weight of 420.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6,7-bis(hydroxymethyl)-2-methylquinazolin-4-yl]amino]-5-methylselenophene-2-carboxylate is sourced from PubChem (CID 140618612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).