1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione

C21H21ClN2O3 — CID 56663372

IUPAC1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cc2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C21H21ClN2O3/c1-14-9-15(2)11-16(10-14)12-17-13-18(22)3-4-19(17)27-8-7-24-6-5-20(25)23-21(24)26/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,23,25,26)
InChIKeyPEMGMEUJZBQFSB-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.48
Rot. Bonds6

About 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione

1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione (PubChem CID 56663372) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione
PubChem CID56663372
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cc2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C21H21ClN2O3/c1-14-9-15(2)11-16(10-14)12-17-13-18(22)3-4-19(17)27-8-7-24-6-5-20(25)23-21(24)26/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,23,25,26)
InChIKeyPEMGMEUJZBQFSB-UHFFFAOYSA-N
XLogP3.48
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione (CID 56663372) is 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione is Cc1cc(C)cc(Cc2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione?
The InChIKey is PEMGMEUJZBQFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-14-9-15(2)11-16(10-14)12-17-13-18(22)3-4-19(17)27-8-7-24-6-5-20(25)23-21(24)26/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione?
1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione has a molecular weight of 384.86 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-2-[(3,5-dimethylphenyl)methyl]phenoxy]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 56663372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).