methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate

C18H20ClFN4O5S — CID 167689254

IUPACmethyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)Sc1nc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H20ClFN4O5S/c1-9-7-13(25)24(18(28)23(9)3)15-12(20)8-11(19)17(22-15)30-10(2)16(27)21-6-5-14(26)29-4/h7-8,10H,5-6H2,1-4H3,(H,21,27)
InChIKeyWRIZXXKBJAWSEF-UHFFFAOYSA-N
MW458.90 g/mol
LogP1.19
Rot. Bonds7

About methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate

methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate (PubChem CID 167689254) has the molecular formula C18H20ClFN4O5S and a molecular weight of 458.90 g/mol. Its IUPAC name is methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate
PubChem CID167689254
Molecular FormulaC18H20ClFN4O5S
Molecular Weight458.90 g/mol
Exact Mass458.08
IUPAC Namemethyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)Sc1nc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H20ClFN4O5S/c1-9-7-13(25)24(18(28)23(9)3)15-12(20)8-11(19)17(22-15)30-10(2)16(27)21-6-5-14(26)29-4/h7-8,10H,5-6H2,1-4H3,(H,21,27)
InChIKeyWRIZXXKBJAWSEF-UHFFFAOYSA-N
XLogP1.19
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate?
The IUPAC name of methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate (CID 167689254) is methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate?
The canonical SMILES for methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate is COC(=O)CCNC(=O)C(C)Sc1nc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate?
The InChIKey is WRIZXXKBJAWSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O5S/c1-9-7-13(25)24(18(28)23(9)3)15-12(20)8-11(19)17(22-15)30-10(2)16(27)21-6-5-14(26)29-4/h7-8,10H,5-6H2,1-4H3,(H,21,27).
What are the key properties of methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate?
methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate has a molecular weight of 458.90 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate is sourced from PubChem (CID 167689254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).