2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid

C10H11N3O7 — CID 60831302

IUPAC2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H11N3O7/c14-6-3-5(12-10(20)13-6)8(17)11-4(9(18)19)1-2-7(15)16/h3-4H,1-2H2,(H,11,17)(H,15,16)(H,18,19)(H2,12,13,14,20)
InChIKeyXHZVRLWXSOHZTH-UHFFFAOYSA-N
MW285.21 g/mol
LogP-1.89
Rot. Bonds6

About 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid

2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid (PubChem CID 60831302) has the molecular formula C10H11N3O7 and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid
PubChem CID60831302
Molecular FormulaC10H11N3O7
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H11N3O7/c14-6-3-5(12-10(20)13-6)8(17)11-4(9(18)19)1-2-7(15)16/h3-4H,1-2H2,(H,11,17)(H,15,16)(H,18,19)(H2,12,13,14,20)
InChIKeyXHZVRLWXSOHZTH-UHFFFAOYSA-N
XLogP-1.89
TPSA169.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)pentanedioic acid
CID 44413730
6-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]hexanoic acid
CID 5039256
alpha-Glutamylthymine
CID 196474
4-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]butanoic acid
CID 1761612
Orotyl-leucine
CID 28194900
4-{[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]amino}butanoate
CID 1761611
sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
CID 126478514
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylpentanoic acid
CID 24693148
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-4-methylpentanoic acid
CID 24700673
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid
CID 61152861
4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid
CID 68641010
(2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid
CID 89270201

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid (CID 60831302) is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid?
The InChIKey is XHZVRLWXSOHZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O7/c14-6-3-5(12-10(20)13-6)8(17)11-4(9(18)19)1-2-7(15)16/h3-4H,1-2H2,(H,11,17)(H,15,16)(H,18,19)(H2,12,13,14,20).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid?
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid has a molecular weight of 285.21 g/mol, XLogP of -1.89, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 60831302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).