2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid

C17H19N7O7 — CID 166627631

IUPAC2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c(NC(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28)
InChIKeyWBQDVZMETQWVQD-UHFFFAOYSA-N
MW433.38 g/mol
LogP-0.37
Rot. Bonds8

About 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid

2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid (PubChem CID 166627631) has the molecular formula C17H19N7O7 and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
PubChem CID166627631
Molecular FormulaC17H19N7O7
Molecular Weight433.38 g/mol
Exact Mass433.13
IUPAC Name2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c(NC(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28)
InChIKeyWBQDVZMETQWVQD-UHFFFAOYSA-N
XLogP-0.37
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
CID 172639014
2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
CID 135473866
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167
(2S)-2-[[4-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid (CID 166627631) is 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid is Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is WBQDVZMETQWVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28).
What are the key properties of 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 433.38 g/mol, XLogP of -0.37, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 166627631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).