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

C13H17N3O5 — CID 43341629

IUPAC1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H17N3O5/c17-9-7-8(14-12(21)15-9)10(18)16-13(11(19)20)5-3-1-2-4-6-13/h7H,1-6H2,(H,16,18)(H,19,20)(H2,14,15,17,21)
InChIKeyUOCUBUBGMPSHRE-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.03
Rot. Bonds3

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

1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 43341629) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID43341629
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H17N3O5/c17-9-7-8(14-12(21)15-9)10(18)16-13(11(19)20)5-3-1-2-4-6-13/h7H,1-6H2,(H,16,18)(H,19,20)(H2,14,15,17,21)
InChIKeyUOCUBUBGMPSHRE-UHFFFAOYSA-N
XLogP-0.03
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,6-Dioxo3h-pyrimidine-4-carbonyl)amino]cyclohexane-1-carboxylic
CID 24703433
1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43341202
1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341415
1-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43341591
2-cyclohexyl-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]acetic acid
CID 61014906
1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61289596
1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61293019
2-[1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclopentyl]acetic acid
CID 64671208
2-[1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexyl]acetic acid
CID 64671932
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 80128893
1-[(6-oxo-1H-pyridine-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 108107704
1-[[2-(3-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539065

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 43341629) is 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is UOCUBUBGMPSHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-9-7-8(14-12(21)15-9)10(18)16-13(11(19)20)5-3-1-2-4-6-13/h7H,1-6H2,(H,16,18)(H,19,20)(H2,14,15,17,21).
What are the key properties of 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of -0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43341629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).