2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid

C21H22N8O6 — CID 18961794

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(CN3CCOc4cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C21H22N8O6/c22-17-16-18(28-21(23)27-17)24-8-11(25-16)9-29-5-6-35-14-7-10(1-3-13(14)29)19(32)26-12(20(33)34)2-4-15(30)31/h1,3,7-8,12H,2,4-6,9H2,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)
InChIKeyBXBPYYVJEYRONO-UHFFFAOYSA-N
MW482.46 g/mol
LogP0.03
Rot. Bonds8

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid (PubChem CID 18961794) has the molecular formula C21H22N8O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid
PubChem CID18961794
Molecular FormulaC21H22N8O6
Molecular Weight482.46 g/mol
Exact Mass482.17
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(CN3CCOc4cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C21H22N8O6/c22-17-16-18(28-21(23)27-17)24-8-11(25-16)9-29-5-6-35-14-7-10(1-3-13(14)29)19(32)26-12(20(33)34)2-4-15(30)31/h1,3,7-8,12H,2,4-6,9H2,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)
InChIKeyBXBPYYVJEYRONO-UHFFFAOYSA-N
XLogP0.03
TPSA219.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid (CID 18961794) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid is Nc1nc(N)c2nc(CN3CCOc4cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc43)cnc2n1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid?
The InChIKey is BXBPYYVJEYRONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O6/c22-17-16-18(28-21(23)27-17)24-8-11(25-16)9-29-5-6-35-14-7-10(1-3-13(14)29)19(32)26-12(20(33)34)2-4-15(30)31/h1,3,7-8,12H,2,4-6,9H2,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid has a molecular weight of 482.46 g/mol, XLogP of 0.03, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18961794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).