2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid

C12H14N4O5 — CID 91074666

IUPAC2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
SMILESCN1C(=O)C(c2cc(=O)[nH]c(=O)[nH]2)N(C)CC=C1C(=O)O
InChIInChI=1S/C12H14N4O5/c1-15-4-3-7(11(19)20)16(2)10(18)9(15)6-5-8(17)14-12(21)13-6/h3,5,9H,4H2,1-2H3,(H,19,20)(H2,13,14,17,21)
InChIKeyTXTPFZGUIVKYHK-UHFFFAOYSA-N
MW294.27 g/mol
LogP-1.52
Rot. Bonds2

About 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid

2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid (PubChem CID 91074666) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
PubChem CID91074666
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
SMILESCN1C(=O)C(c2cc(=O)[nH]c(=O)[nH]2)N(C)CC=C1C(=O)O
InChIInChI=1S/C12H14N4O5/c1-15-4-3-7(11(19)20)16(2)10(18)9(15)6-5-8(17)14-12(21)13-6/h3,5,9H,4H2,1-2H3,(H,19,20)(H2,13,14,17,21)
InChIKeyTXTPFZGUIVKYHK-UHFFFAOYSA-N
XLogP-1.52
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid with MolForge

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Related Compounds

2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]acetic acid
CID 43354559
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 43355430
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]acetic acid
CID 43356391
2-[[2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]acetyl]amino]acetic acid
CID 43465493
2-[4-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]piperazin-1-yl]acetic acid
CID 43521391
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]acetic acid
CID 54901468
2-[cyclopropyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]acetic acid
CID 54946078
(2R)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 54990464
2-[butan-2-yl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]acetic acid
CID 60828233
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetic acid
CID 60831693
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propylamino]acetic acid
CID 61006698
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]butanoic acid
CID 61819016

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?
The IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid (CID 91074666) is 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid.
What is the SMILES notation for 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?
The canonical SMILES for 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid is CN1C(=O)C(c2cc(=O)[nH]c(=O)[nH]2)N(C)CC=C1C(=O)O.
What is the InChIKey of 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?
The InChIKey is TXTPFZGUIVKYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-15-4-3-7(11(19)20)16(2)10(18)9(15)6-5-8(17)14-12(21)13-6/h3,5,9H,4H2,1-2H3,(H,19,20)(H2,13,14,17,21).
What are the key properties of 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?
2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of -1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-pyrimidin-6-yl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid is sourced from PubChem (CID 91074666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).