4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid

C20H30N4O5 — CID 18173080

IUPAC4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid
SMILESCCCn1c(N)c(NC(=O)C2CCC3(C(=O)O)CCC2C3)c(=O)n(CCC)c1=O
InChIInChI=1S/C20H30N4O5/c1-3-9-23-15(21)14(17(26)24(10-4-2)19(23)29)22-16(25)13-6-8-20(18(27)28)7-5-12(13)11-20/h12-13H,3-11,21H2,1-2H3,(H,22,25)(H,27,28)
InChIKeySHFMOTXKQJDFJN-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.63
Rot. Bonds7

About 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid

4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 18173080) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID18173080
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid
SMILESCCCn1c(N)c(NC(=O)C2CCC3(C(=O)O)CCC2C3)c(=O)n(CCC)c1=O
InChIInChI=1S/C20H30N4O5/c1-3-9-23-15(21)14(17(26)24(10-4-2)19(23)29)22-16(25)13-6-8-20(18(27)28)7-5-12(13)11-20/h12-13H,3-11,21H2,1-2H3,(H,22,25)(H,27,28)
InChIKeySHFMOTXKQJDFJN-UHFFFAOYSA-N
XLogP1.63
TPSA136.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid (CID 18173080) is 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid is CCCn1c(N)c(NC(=O)C2CCC3(C(=O)O)CCC2C3)c(=O)n(CCC)c1=O.
What is the InChIKey of 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is SHFMOTXKQJDFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-3-9-23-15(21)14(17(26)24(10-4-2)19(23)29)22-16(25)13-6-8-20(18(27)28)7-5-12(13)11-20/h12-13H,3-11,21H2,1-2H3,(H,22,25)(H,27,28).
What are the key properties of 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid?
4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 18173080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).