[2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate

C16H18ClN3O4 — CID 2743661

IUPAC[2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCOCc1cc(OC(=O)N(C)C)nc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H18ClN3O4/c1-20(2)16(21)24-15-8-12(9-22-3)18-14(19-15)10-23-13-6-4-11(17)5-7-13/h4-8H,9-10H2,1-3H3
InChIKeyYERRSCPVEUFULB-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.92
Rot. Bonds6

About [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate

[2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2743661) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2743661
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name[2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCOCc1cc(OC(=O)N(C)C)nc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H18ClN3O4/c1-20(2)16(21)24-15-8-12(9-22-3)18-14(19-15)10-23-13-6-4-11(17)5-7-13/h4-8H,9-10H2,1-3H3
InChIKeyYERRSCPVEUFULB-UHFFFAOYSA-N
XLogP2.92
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate (CID 2743661) is [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate is COCc1cc(OC(=O)N(C)C)nc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is YERRSCPVEUFULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-20(2)16(21)24-15-8-12(9-22-3)18-14(19-15)10-23-13-6-4-11(17)5-7-13/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
[2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 351.79 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2743661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).