2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid

C20H23N5O7 — CID 135473866

IUPAC2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc(N)[nH]c(=O)c1CCC(=O)Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H23N5O7/c1-10-13(18(30)25-20(21)22-10)6-8-15(26)23-12-4-2-11(3-5-12)17(29)24-14(19(31)32)7-9-16(27)28/h2-5,14H,6-9H2,1H3,(H,23,26)(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,30)
InChIKeyZJBUOOGRMATEGL-UHFFFAOYSA-N
MW445.43 g/mol
LogP0.28
Rot. Bonds10

About 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid

2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135473866) has the molecular formula C20H23N5O7 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
PubChem CID135473866
Molecular FormulaC20H23N5O7
Molecular Weight445.43 g/mol
Exact Mass445.16
IUPAC Name2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc(N)[nH]c(=O)c1CCC(=O)Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H23N5O7/c1-10-13(18(30)25-20(21)22-10)6-8-15(26)23-12-4-2-11(3-5-12)17(29)24-14(19(31)32)7-9-16(27)28/h2-5,14H,6-9H2,1H3,(H,23,26)(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,30)
InChIKeyZJBUOOGRMATEGL-UHFFFAOYSA-N
XLogP0.28
TPSA204.57 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
CID 166627631
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
CID 146197161
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135612787
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
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-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid (CID 135473866) is 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid is Cc1nc(N)[nH]c(=O)c1CCC(=O)Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is ZJBUOOGRMATEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O7/c1-10-13(18(30)25-20(21)22-10)6-8-15(26)23-12-4-2-11(3-5-12)17(29)24-14(19(31)32)7-9-16(27)28/h2-5,14H,6-9H2,1H3,(H,23,26)(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,30).
What are the key properties of 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 445.43 g/mol, XLogP of 0.28, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135473866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).