[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H22N4O7S — CID 4856520

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O
InChIInChI=1S/C19H22N4O7S/c1-21-16(20)15(17(25)22(2)19(21)27)14(24)10-30-18(26)13-8-11-6-4-5-7-12(11)9-23(13)31(3,28)29/h4-7,13H,8-10,20H2,1-3H3
InChIKeyGBYBVDOMAAKTOE-UHFFFAOYSA-N
MW450.47 g/mol
LogP-1.22
Rot. Bonds5

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 4856520) has the molecular formula C19H22N4O7S and a molecular weight of 450.47 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID4856520
Molecular FormulaC19H22N4O7S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O
InChIInChI=1S/C19H22N4O7S/c1-21-16(20)15(17(25)22(2)19(21)27)14(24)10-30-18(26)13-8-11-6-4-5-7-12(11)9-23(13)31(3,28)29/h4-7,13H,8-10,20H2,1-3H3
InChIKeyGBYBVDOMAAKTOE-UHFFFAOYSA-N
XLogP-1.22
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 4856520) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is Cn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is GBYBVDOMAAKTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O7S/c1-21-16(20)15(17(25)22(2)19(21)27)14(24)10-30-18(26)13-8-11-6-4-5-7-12(11)9-23(13)31(3,28)29/h4-7,13H,8-10,20H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 450.47 g/mol, XLogP of -1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 4856520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).