5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione

C19H21ClFN3O4 — CID 3378254

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N2CCC3(CC2)OCCO3)c(Cc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C19H21ClFN3O4/c1-23-17(25)14(10-12-2-3-13(21)11-15(12)20)16(22-18(23)26)24-6-4-19(5-7-24)27-8-9-28-19/h2-3,11H,4-10H2,1H3,(H,22,26)
InChIKeyKPUVCCKZDFTTOF-UHFFFAOYSA-N
MW409.85 g/mol
LogP1.80
Rot. Bonds3

About 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione

5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 3378254) has the molecular formula C19H21ClFN3O4 and a molecular weight of 409.85 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID3378254
Molecular FormulaC19H21ClFN3O4
Molecular Weight409.85 g/mol
Exact Mass409.12
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N2CCC3(CC2)OCCO3)c(Cc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C19H21ClFN3O4/c1-23-17(25)14(10-12-2-3-13(21)11-15(12)20)16(22-18(23)26)24-6-4-19(5-7-24)27-8-9-28-19/h2-3,11H,4-10H2,1H3,(H,22,26)
InChIKeyKPUVCCKZDFTTOF-UHFFFAOYSA-N
XLogP1.80
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione (CID 3378254) is 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]c(N2CCC3(CC2)OCCO3)c(Cc2ccc(F)cc2Cl)c1=O.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is KPUVCCKZDFTTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4/c1-23-17(25)14(10-12-2-3-13(21)11-15(12)20)16(22-18(23)26)24-6-4-19(5-7-24)27-8-9-28-19/h2-3,11H,4-10H2,1H3,(H,22,26).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione?
5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 409.85 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3378254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).