methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate

C21H26N4O5 — CID 67078075

IUPACmethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate
SMILESCCCn1c(N)c(NC(=O)C23C4C5C2C2C3C4C52C(=O)OC)c(=O)n(CCC)c1=O
InChIInChI=1S/C21H26N4O5/c1-4-6-24-15(22)14(16(26)25(7-5-2)19(24)29)23-17(27)20-8-11-9(20)13-10(20)12(8)21(11,13)18(28)30-3/h8-13H,4-7,22H2,1-3H3,(H,23,27)
InChIKeyJJIOEQFUSCXMJI-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.26
Rot. Bonds7

About methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate

methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate (PubChem CID 67078075) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate
PubChem CID67078075
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Namemethyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate
SMILESCCCn1c(N)c(NC(=O)C23C4C5C2C2C3C4C52C(=O)OC)c(=O)n(CCC)c1=O
InChIInChI=1S/C21H26N4O5/c1-4-6-24-15(22)14(16(26)25(7-5-2)19(24)29)23-17(27)20-8-11-9(20)13-10(20)12(8)21(11,13)18(28)30-3/h8-13H,4-7,22H2,1-3H3,(H,23,27)
InChIKeyJJIOEQFUSCXMJI-UHFFFAOYSA-N
XLogP0.26
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate?
The IUPAC name of methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate (CID 67078075) is methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate?
The canonical SMILES for methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate is CCCn1c(N)c(NC(=O)C23C4C5C2C2C3C4C52C(=O)OC)c(=O)n(CCC)c1=O.
What is the InChIKey of methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate?
The InChIKey is JJIOEQFUSCXMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-4-6-24-15(22)14(16(26)25(7-5-2)19(24)29)23-17(27)20-8-11-9(20)13-10(20)12(8)21(11,13)18(28)30-3/h8-13H,4-7,22H2,1-3H3,(H,23,27).
What are the key properties of methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate?
methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]cubane-1-carboxylate is sourced from PubChem (CID 67078075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).