[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate

C23H32N4O7 — CID 24687086

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N4O7/c1-4-5-11-27-21(24)20(22(30)25-23(27)31)26(12-14-32-3)18(28)15-34-19(29)10-13-33-17-8-6-16(2)7-9-17/h6-9H,4-5,10-15,24H2,1-3H3,(H,25,30,31)
InChIKeyVTOFKMLZCTVKAK-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.22
Rot. Bonds13

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (PubChem CID 24687086) has the molecular formula C23H32N4O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
PubChem CID24687086
Molecular FormulaC23H32N4O7
Molecular Weight476.53 g/mol
Exact Mass476.23
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N4O7/c1-4-5-11-27-21(24)20(22(30)25-23(27)31)26(12-14-32-3)18(28)15-34-19(29)10-13-33-17-8-6-16(2)7-9-17/h6-9H,4-5,10-15,24H2,1-3H3,(H,25,30,31)
InChIKeyVTOFKMLZCTVKAK-UHFFFAOYSA-N
XLogP1.22
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (CID 24687086) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The InChIKey is VTOFKMLZCTVKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O7/c1-4-5-11-27-21(24)20(22(30)25-23(27)31)26(12-14-32-3)18(28)15-34-19(29)10-13-33-17-8-6-16(2)7-9-17/h6-9H,4-5,10-15,24H2,1-3H3,(H,25,30,31).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate has a molecular weight of 476.53 g/mol, XLogP of 1.22, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 24687086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).