methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate

C19H25N3O3 — CID 166294036

IUPACmethyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncnc(NC3CCOC(C(C)(C)C)C3)c2c1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)16-10-13(7-8-25-16)22-17-14-9-12(18(23)24-4)5-6-15(14)20-11-21-17/h5-6,9,11,13,16H,7-8,10H2,1-4H3,(H,20,21,22)
InChIKeyRANZZIRGOGCGFL-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.42
Rot. Bonds3

About methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate

methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate (PubChem CID 166294036) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate
PubChem CID166294036
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namemethyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncnc(NC3CCOC(C(C)(C)C)C3)c2c1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)16-10-13(7-8-25-16)22-17-14-9-12(18(23)24-4)5-6-15(14)20-11-21-17/h5-6,9,11,13,16H,7-8,10H2,1-4H3,(H,20,21,22)
InChIKeyRANZZIRGOGCGFL-UHFFFAOYSA-N
XLogP3.42
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate?
The IUPAC name of methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate (CID 166294036) is methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate.
What is the SMILES notation for methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate?
The canonical SMILES for methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate is COC(=O)c1ccc2ncnc(NC3CCOC(C(C)(C)C)C3)c2c1.
What is the InChIKey of methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate?
The InChIKey is RANZZIRGOGCGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)16-10-13(7-8-25-16)22-17-14-9-12(18(23)24-4)5-6-15(14)20-11-21-17/h5-6,9,11,13,16H,7-8,10H2,1-4H3,(H,20,21,22).
What are the key properties of methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate?
methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-tert-butyloxan-4-yl)amino]quinazoline-6-carboxylate is sourced from PubChem (CID 166294036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).