2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C20H27N5O3S — CID 9119216

IUPAC2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)NCCC2=CCCCC2)c1=O
InChIInChI=1S/C20H27N5O3S/c1-3-24-18(21)17(15-12-29-13(2)23-15)19(27)25(20(24)28)11-16(26)22-10-9-14-7-5-4-6-8-14/h7,12H,3-6,8-11,21H2,1-2H3,(H,22,26)
InChIKeySKYCZOSOGMZWOV-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.05
Rot. Bonds7

About 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 9119216) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID9119216
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)NCCC2=CCCCC2)c1=O
InChIInChI=1S/C20H27N5O3S/c1-3-24-18(21)17(15-12-29-13(2)23-15)19(27)25(20(24)28)11-16(26)22-10-9-14-7-5-4-6-8-14/h7,12H,3-6,8-11,21H2,1-2H3,(H,22,26)
InChIKeySKYCZOSOGMZWOV-UHFFFAOYSA-N
XLogP2.05
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 9119216) is 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)NCCC2=CCCCC2)c1=O.
What is the InChIKey of 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is SKYCZOSOGMZWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-3-24-18(21)17(15-12-29-13(2)23-15)19(27)25(20(24)28)11-16(26)22-10-9-14-7-5-4-6-8-14/h7,12H,3-6,8-11,21H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 417.54 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-2,6-dioxopyrimidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 9119216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).