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

C17H22N4O5 — CID 2103460

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cccn2C)c(=O)n(C)c1=O
InChIInChI=1S/C17H22N4O5/c1-10(2)8-21-14(18)13(15(23)20(4)17(21)25)12(22)9-26-16(24)11-6-5-7-19(11)3/h5-7,10H,8-9,18H2,1-4H3
InChIKeyNZWHXPVXCLKSDN-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.16
Rot. Bonds6

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2103460) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2103460
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cccn2C)c(=O)n(C)c1=O
InChIInChI=1S/C17H22N4O5/c1-10(2)8-21-14(18)13(15(23)20(4)17(21)25)12(22)9-26-16(24)11-6-5-7-19(11)3/h5-7,10H,8-9,18H2,1-4H3
InChIKeyNZWHXPVXCLKSDN-UHFFFAOYSA-N
XLogP0.16
TPSA118.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.16
H-Bond Donors ≤ 51
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] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2103460) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccn2C)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is NZWHXPVXCLKSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-10(2)8-21-14(18)13(15(23)20(4)17(21)25)12(22)9-26-16(24)11-6-5-7-19(11)3/h5-7,10H,8-9,18H2,1-4H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 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] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2103460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).