methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate

C17H17N7O3 — CID 18961817

IUPACmethyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN2Cc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C17H17N7O3/c1-26-16(25)9-2-3-11-12(6-9)27-5-4-24(11)8-10-7-20-15-13(21-10)14(18)22-17(19)23-15/h2-3,6-7H,4-5,8H2,1H3,(H4,18,19,20,22,23)
InChIKeyZJTYBAFGKUYMOC-UHFFFAOYSA-N
MW367.37 g/mol
LogP0.77
Rot. Bonds3

About methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate

methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate (PubChem CID 18961817) has the molecular formula C17H17N7O3 and a molecular weight of 367.37 g/mol. Its IUPAC name is methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate
PubChem CID18961817
Molecular FormulaC17H17N7O3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Namemethyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN2Cc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C17H17N7O3/c1-26-16(25)9-2-3-11-12(6-9)27-5-4-24(11)8-10-7-20-15-13(21-10)14(18)22-17(19)23-15/h2-3,6-7H,4-5,8H2,1H3,(H4,18,19,20,22,23)
InChIKeyZJTYBAFGKUYMOC-UHFFFAOYSA-N
XLogP0.77
TPSA142.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The IUPAC name of methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate (CID 18961817) is methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate is COC(=O)c1ccc2c(c1)OCCN2Cc1cnc2nc(N)nc(N)c2n1.
What is the InChIKey of methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The InChIKey is ZJTYBAFGKUYMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3/c1-26-16(25)9-2-3-11-12(6-9)27-5-4-24(11)8-10-7-20-15-13(21-10)14(18)22-17(19)23-15/h2-3,6-7H,4-5,8H2,1H3,(H4,18,19,20,22,23).
What are the key properties of methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 18961817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).