[5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate

C20H17Cl2N3O3 — CID 2745085

IUPAC[5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1nc(-c2ccccc2)nc(OC(=O)N(C)C)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-12-17(27-16-10-9-14(21)11-15(16)22)19(28-20(26)25(2)3)24-18(23-12)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyBTYNYUCPDXEUNS-UHFFFAOYSA-N
MW418.28 g/mol
LogP5.61
Rot. Bonds4

About [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate

[5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2745085) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2745085
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name[5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1nc(-c2ccccc2)nc(OC(=O)N(C)C)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-12-17(27-16-10-9-14(21)11-15(16)22)19(28-20(26)25(2)3)24-18(23-12)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyBTYNYUCPDXEUNS-UHFFFAOYSA-N
XLogP5.61
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate (CID 2745085) is [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate is Cc1nc(-c2ccccc2)nc(OC(=O)N(C)C)c1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is BTYNYUCPDXEUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-12-17(27-16-10-9-14(21)11-15(16)22)19(28-20(26)25(2)3)24-18(23-12)13-7-5-4-6-8-13/h4-11H,1-3H3.
What are the key properties of [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate?
[5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 418.28 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dichlorophenoxy)-6-methyl-2-phenylpyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2745085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).