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

C22H34N4O5 — CID 91035233

IUPACethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate
SMILESCCCn1c(N)c(NC(=O)C2CCC3(C(=O)OCC)CCC2C3)c(=O)n(CCC)c1=O
InChIInChI=1S/C22H34N4O5/c1-4-11-25-17(23)16(19(28)26(12-5-2)21(25)30)24-18(27)15-8-10-22(20(29)31-6-3)9-7-14(15)13-22/h14-15H,4-13,23H2,1-3H3,(H,24,27)
InChIKeyXDANMBJQQQWPSZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.11
Rot. Bonds8

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

ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate (PubChem CID 91035233) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate
PubChem CID91035233
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Nameethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate
SMILESCCCn1c(N)c(NC(=O)C2CCC3(C(=O)OCC)CCC2C3)c(=O)n(CCC)c1=O
InChIInChI=1S/C22H34N4O5/c1-4-11-25-17(23)16(19(28)26(12-5-2)21(25)30)24-18(27)15-8-10-22(20(29)31-6-3)9-7-14(15)13-22/h14-15H,4-13,23H2,1-3H3,(H,24,27)
InChIKeyXDANMBJQQQWPSZ-UHFFFAOYSA-N
XLogP2.11
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate (CID 91035233) is ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate is CCCn1c(N)c(NC(=O)C2CCC3(C(=O)OCC)CCC2C3)c(=O)n(CCC)c1=O.
What is the InChIKey of ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is XDANMBJQQQWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-4-11-25-17(23)16(19(28)26(12-5-2)21(25)30)24-18(27)15-8-10-22(20(29)31-6-3)9-7-14(15)13-22/h14-15H,4-13,23H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate?
ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]bicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 91035233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).