4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide

C14H13N7O2 — CID 137013245

IUPAC4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide
SMILESNC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1
InChIInChI=1S/C14H13N7O2/c15-11(22)7-1-3-8(4-2-7)17-5-9-6-18-10-12(19-9)20-14(16)21-13(10)23/h1-4,6,17H,5H2,(H2,15,22)(H3,16,19,20,21,23)
InChIKeyVYKYXTMTZSIGRV-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.01
Rot. Bonds4

About 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide

4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide (PubChem CID 137013245) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide
PubChem CID137013245
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide
SMILESNC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1
InChIInChI=1S/C14H13N7O2/c15-11(22)7-1-3-8(4-2-7)17-5-9-6-18-10-12(19-9)20-14(16)21-13(10)23/h1-4,6,17H,5H2,(H2,15,22)(H3,16,19,20,21,23)
InChIKeyVYKYXTMTZSIGRV-UHFFFAOYSA-N
XLogP0.01
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
CID 136987207
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
CID 140645294
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide
CID 136598064
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid
CID 158661370
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
CID 136932722
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid
CID 174274363

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide (CID 137013245) is 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide is NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide?
The InChIKey is VYKYXTMTZSIGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2/c15-11(22)7-1-3-8(4-2-7)17-5-9-6-18-10-12(19-9)20-14(16)21-13(10)23/h1-4,6,17H,5H2,(H2,15,22)(H3,16,19,20,21,23).
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide?
4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide has a molecular weight of 311.31 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide is sourced from PubChem (CID 137013245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).