1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate

C9H10Cl3N3O3 — CID 175489856

IUPAC1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate
SMILESCCC(COc1c(Cl)nc(Cl)nc1Cl)OC(N)=O
InChIInChI=1S/C9H10Cl3N3O3/c1-2-4(18-9(13)16)3-17-5-6(10)14-8(12)15-7(5)11/h4H,2-3H2,1H3,(H2,13,16)
InChIKeyMMSJNQOJPHQQDF-UHFFFAOYSA-N
MW314.56 g/mol
LogP2.69
Rot. Bonds5

About 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate

1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate (PubChem CID 175489856) has the molecular formula C9H10Cl3N3O3 and a molecular weight of 314.56 g/mol. Its IUPAC name is 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate.

Molecular Properties

Compound Name1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate
PubChem CID175489856
Molecular FormulaC9H10Cl3N3O3
Molecular Weight314.56 g/mol
Exact Mass312.98
IUPAC Name1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate
SMILESCCC(COc1c(Cl)nc(Cl)nc1Cl)OC(N)=O
InChIInChI=1S/C9H10Cl3N3O3/c1-2-4(18-9(13)16)3-17-5-6(10)14-8(12)15-7(5)11/h4H,2-3H2,1H3,(H2,13,16)
InChIKeyMMSJNQOJPHQQDF-UHFFFAOYSA-N
XLogP2.69
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate?
The IUPAC name of 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate (CID 175489856) is 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate.
What is the SMILES notation for 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate?
The canonical SMILES for 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate is CCC(COc1c(Cl)nc(Cl)nc1Cl)OC(N)=O.
What is the InChIKey of 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate?
The InChIKey is MMSJNQOJPHQQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3N3O3/c1-2-4(18-9(13)16)3-17-5-6(10)14-8(12)15-7(5)11/h4H,2-3H2,1H3,(H2,13,16).
What are the key properties of 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate?
1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate has a molecular weight of 314.56 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trichloropyrimidin-5-yl)oxybutan-2-yl carbamate is sourced from PubChem (CID 175489856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).