[5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride

C18H17ClF3N3O5S — CID 118010903

IUPAC[5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride
SMILESCc1c(OC(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F.Cl
InChIInChI=1S/C18H16F3N3O5S.ClH/c1-10-12-13(25)23(7-4-11-3-2-6-22-9-11)16(26)24(8-5-18(19,20)21)14(12)30-15(10)29-17(27)28;/h2-3,6,9H,4-5,7-8H2,1H3,(H,27,28);1H
InChIKeyJNQLAGNKOKUYOE-UHFFFAOYSA-N
MW479.86 g/mol
LogP3.60
Rot. Bonds6

About [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride

[5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride (PubChem CID 118010903) has the molecular formula C18H17ClF3N3O5S and a molecular weight of 479.86 g/mol. Its IUPAC name is [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride
PubChem CID118010903
Molecular FormulaC18H17ClF3N3O5S
Molecular Weight479.86 g/mol
Exact Mass479.05
IUPAC Name[5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride
SMILESCc1c(OC(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F.Cl
InChIInChI=1S/C18H16F3N3O5S.ClH/c1-10-12-13(25)23(7-4-11-3-2-6-22-9-11)16(26)24(8-5-18(19,20)21)14(12)30-15(10)29-17(27)28;/h2-3,6,9H,4-5,7-8H2,1H3,(H,27,28);1H
InChIKeyJNQLAGNKOKUYOE-UHFFFAOYSA-N
XLogP3.60
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride?
The IUPAC name of [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride (CID 118010903) is [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride is Cc1c(OC(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F.Cl.
What is the InChIKey of [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride?
The InChIKey is JNQLAGNKOKUYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5S.ClH/c1-10-12-13(25)23(7-4-11-3-2-6-22-9-11)16(26)24(8-5-18(19,20)21)14(12)30-15(10)29-17(27)28;/h2-3,6,9H,4-5,7-8H2,1H3,(H,27,28);1H.
What are the key properties of [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride?
[5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride has a molecular weight of 479.86 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 118010903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).