N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C18H13F3N6O4 — CID 24872119

IUPACN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C(F)(F)F)c[nH]c34)cc2N1
InChIInChI=1S/C18H13F3N6O4/c19-18(20,21)17(30)27-10-5-22-14-13(10)24-7-25-15(14)16(29)23-4-8-1-2-11-9(3-8)26-12(28)6-31-11/h1-3,5,7,22H,4,6H2,(H,23,29)(H,26,28)(H,27,30)
InChIKeyRAYQBOVTKNQJLH-UHFFFAOYSA-N
MW434.33 g/mol
LogP1.72
Rot. Bonds4

About N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 24872119) has the molecular formula C18H13F3N6O4 and a molecular weight of 434.33 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID24872119
Molecular FormulaC18H13F3N6O4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C(F)(F)F)c[nH]c34)cc2N1
InChIInChI=1S/C18H13F3N6O4/c19-18(20,21)17(30)27-10-5-22-14-13(10)24-7-25-15(14)16(29)23-4-8-1-2-11-9(3-8)26-12(28)6-31-11/h1-3,5,7,22H,4,6H2,(H,23,29)(H,26,28)(H,27,30)
InChIKeyRAYQBOVTKNQJLH-UHFFFAOYSA-N
XLogP1.72
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 24872119) is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C(F)(F)F)c[nH]c34)cc2N1.
What is the InChIKey of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is RAYQBOVTKNQJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O4/c19-18(20,21)17(30)27-10-5-22-14-13(10)24-7-25-15(14)16(29)23-4-8-1-2-11-9(3-8)26-12(28)6-31-11/h1-3,5,7,22H,4,6H2,(H,23,29)(H,26,28)(H,27,30).
What are the key properties of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 434.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 24872119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).