5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione

C16H17ClFN3O3 — CID 4575706

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N2CCOCC2)c(Cc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C16H17ClFN3O3/c1-20-15(22)12(8-10-2-3-11(18)9-13(10)17)14(19-16(20)23)21-4-6-24-7-5-21/h2-3,9H,4-8H2,1H3,(H,19,23)
InChIKeyASSIPTBVKOFPOJ-UHFFFAOYSA-N
MW353.78 g/mol
LogP1.29
Rot. Bonds3

About 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione

5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 4575706) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID4575706
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N2CCOCC2)c(Cc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C16H17ClFN3O3/c1-20-15(22)12(8-10-2-3-11(18)9-13(10)17)14(19-16(20)23)21-4-6-24-7-5-21/h2-3,9H,4-8H2,1H3,(H,19,23)
InChIKeyASSIPTBVKOFPOJ-UHFFFAOYSA-N
XLogP1.29
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione (CID 4575706) is 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]c(N2CCOCC2)c(Cc2ccc(F)cc2Cl)c1=O.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is ASSIPTBVKOFPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O3/c1-20-15(22)12(8-10-2-3-11(18)9-13(10)17)14(19-16(20)23)21-4-6-24-7-5-21/h2-3,9H,4-8H2,1H3,(H,19,23).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione?
5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 353.78 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6-morpholin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4575706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).