2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide

C12H18ClN3O3 — CID 114585322

IUPAC2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide
SMILESCOc1c(Cl)ncn(CC(=O)NCCC(C)C)c1=O
InChIInChI=1S/C12H18ClN3O3/c1-8(2)4-5-14-9(17)6-16-7-15-11(13)10(19-3)12(16)18/h7-8H,4-6H2,1-3H3,(H,14,17)
InChIKeyMSSQXCSDAFYVAJ-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.07
Rot. Bonds6

About 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide

2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide (PubChem CID 114585322) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide
PubChem CID114585322
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide
SMILESCOc1c(Cl)ncn(CC(=O)NCCC(C)C)c1=O
InChIInChI=1S/C12H18ClN3O3/c1-8(2)4-5-14-9(17)6-16-7-15-11(13)10(19-3)12(16)18/h7-8H,4-6H2,1-3H3,(H,14,17)
InChIKeyMSSQXCSDAFYVAJ-UHFFFAOYSA-N
XLogP1.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide (CID 114585322) is 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide is COc1c(Cl)ncn(CC(=O)NCCC(C)C)c1=O.
What is the InChIKey of 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide?
The InChIKey is MSSQXCSDAFYVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-8(2)4-5-14-9(17)6-16-7-15-11(13)10(19-3)12(16)18/h7-8H,4-6H2,1-3H3,(H,14,17).
What are the key properties of 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide?
2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide has a molecular weight of 287.75 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 114585322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).