1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid

C15H21N3O5 — CID 120539065

IUPAC1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESCn1c(=O)ccn(CC(=O)NC2(C(=O)O)CCCCCC2)c1=O
InChIInChI=1S/C15H21N3O5/c1-17-12(20)6-9-18(14(17)23)10-11(19)16-15(13(21)22)7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3,(H,16,19)(H,21,22)
InChIKeyMEHKHSJZCOTWSF-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.16
Rot. Bonds4

About 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid

1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120539065) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120539065
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESCn1c(=O)ccn(CC(=O)NC2(C(=O)O)CCCCCC2)c1=O
InChIInChI=1S/C15H21N3O5/c1-17-12(20)6-9-18(14(17)23)10-11(19)16-15(13(21)22)7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3,(H,16,19)(H,21,22)
InChIKeyMEHKHSJZCOTWSF-UHFFFAOYSA-N
XLogP-0.16
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid (CID 120539065) is 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid is Cn1c(=O)ccn(CC(=O)NC2(C(=O)O)CCCCCC2)c1=O.
What is the InChIKey of 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is MEHKHSJZCOTWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-17-12(20)6-9-18(14(17)23)10-11(19)16-15(13(21)22)7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3,(H,16,19)(H,21,22).
What are the key properties of 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120539065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).