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

C19H18N6O4 — CID 59802156

IUPAC7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCN(C)C(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C19H18N6O4/c1-25(2)19(28)11-7-20-16-15(11)22-9-23-17(16)18(27)21-6-10-3-4-13-12(5-10)24-14(26)8-29-13/h3-5,7,9,20H,6,8H2,1-2H3,(H,21,27)(H,24,26)
InChIKeyVSWALFKRLFXNQP-UHFFFAOYSA-N
MW394.39 g/mol
LogP0.92
Rot. Bonds4

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

7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59802156) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

Molecular Properties

Compound Name7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
PubChem CID59802156
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCN(C)C(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C19H18N6O4/c1-25(2)19(28)11-7-20-16-15(11)22-9-23-17(16)18(27)21-6-10-3-4-13-12(5-10)24-14(26)8-29-13/h3-5,7,9,20H,6,8H2,1-2H3,(H,21,27)(H,24,26)
InChIKeyVSWALFKRLFXNQP-UHFFFAOYSA-N
XLogP0.92
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802090
7-[3-(hydroxyamino)-3-methylbutanoyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24802572
7-N-(3-methylbutyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802034
7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801955
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyridin-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802114
7-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801959
7-N-[(2-fluorophenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802136
N-ethylbutan-1-amine;4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 159458721
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801940
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801903

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The IUPAC name of 7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59802156) is 7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.
What is the SMILES notation for 7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The canonical SMILES for 7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is CN(C)C(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.
What is the InChIKey of 7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The InChIKey is VSWALFKRLFXNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-25(2)19(28)11-7-20-16-15(11)22-9-23-17(16)18(27)21-6-10-3-4-13-12(5-10)24-14(26)8-29-13/h3-5,7,9,20H,6,8H2,1-2H3,(H,21,27)(H,24,26).
What are the key properties of 7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide has a molecular weight of 394.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is sourced from PubChem (CID 59802156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).