[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C19H23N3O6 — CID 7416106

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1O
InChIInChI=1S/C19H23N3O6/c1-10(2)8-22-16(20)14(17(25)21(4)19(22)27)13(23)9-28-18(26)12-7-5-6-11(3)15(12)24/h5-7,10,24H,8-9,20H2,1-4H3
InChIKeyCOOUJLQQPSTSDD-UHFFFAOYSA-N
MW389.41 g/mol
LogP0.84
Rot. Bonds6

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 7416106) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID7416106
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1O
InChIInChI=1S/C19H23N3O6/c1-10(2)8-22-16(20)14(17(25)21(4)19(22)27)13(23)9-28-18(26)12-7-5-6-11(3)15(12)24/h5-7,10,24H,8-9,20H2,1-4H3
InChIKeyCOOUJLQQPSTSDD-UHFFFAOYSA-N
XLogP0.84
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 7416106) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is COOUJLQQPSTSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-10(2)8-22-16(20)14(17(25)21(4)19(22)27)13(23)9-28-18(26)12-7-5-6-11(3)15(12)24/h5-7,10,24H,8-9,20H2,1-4H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 389.41 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7416106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).