[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C27H29FN4O6 — CID 24688045

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H29FN4O6/c1-17(2)14-31(22(34)16-38-23(35)13-12-21(33)19-8-10-20(28)11-9-19)24-25(29)32(27(37)30-26(24)36)15-18-6-4-3-5-7-18/h3-11,17H,12-16,29H2,1-2H3,(H,30,36,37)
InChIKeyODNNCCRODJPDSO-UHFFFAOYSA-N
MW524.55 g/mol
LogP2.50
Rot. Bonds11

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 24688045) has the molecular formula C27H29FN4O6 and a molecular weight of 524.55 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID24688045
Molecular FormulaC27H29FN4O6
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H29FN4O6/c1-17(2)14-31(22(34)16-38-23(35)13-12-21(33)19-8-10-20(28)11-9-19)24-25(29)32(27(37)30-26(24)36)15-18-6-4-3-5-7-18/h3-11,17H,12-16,29H2,1-2H3,(H,30,36,37)
InChIKeyODNNCCRODJPDSO-UHFFFAOYSA-N
XLogP2.50
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 24688045) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is CC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is ODNNCCRODJPDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O6/c1-17(2)14-31(22(34)16-38-23(35)13-12-21(33)19-8-10-20(28)11-9-19)24-25(29)32(27(37)30-26(24)36)15-18-6-4-3-5-7-18/h3-11,17H,12-16,29H2,1-2H3,(H,30,36,37).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 524.55 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 24688045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).