3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C18H22F4N4O4S — CID 162594729

IUPAC3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(C(C)F)c(C(=O)N3CCNC(O)C3)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C18H22F4N4O4S/c1-3-25-14(28)12-11(9(2)19)13(15(29)24-7-5-23-10(27)8-24)31-16(12)26(17(25)30)6-4-18(20,21)22/h9-10,23,27H,3-8H2,1-2H3
InChIKeyBOPYTWUNUCFEMO-UHFFFAOYSA-N
MW466.46 g/mol
LogP1.59
Rot. Bonds5

About 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 162594729) has the molecular formula C18H22F4N4O4S and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID162594729
Molecular FormulaC18H22F4N4O4S
Molecular Weight466.46 g/mol
Exact Mass466.13
IUPAC Name3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(C(C)F)c(C(=O)N3CCNC(O)C3)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C18H22F4N4O4S/c1-3-25-14(28)12-11(9(2)19)13(15(29)24-7-5-23-10(27)8-24)31-16(12)26(17(25)30)6-4-18(20,21)22/h9-10,23,27H,3-8H2,1-2H3
InChIKeyBOPYTWUNUCFEMO-UHFFFAOYSA-N
XLogP1.59
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 162594729) is 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is CCn1c(=O)c2c(C(C)F)c(C(=O)N3CCNC(O)C3)sc2n(CCC(F)(F)F)c1=O.
What is the InChIKey of 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BOPYTWUNUCFEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N4O4S/c1-3-25-14(28)12-11(9(2)19)13(15(29)24-7-5-23-10(27)8-24)31-16(12)26(17(25)30)6-4-18(20,21)22/h9-10,23,27H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 466.46 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(1-fluoroethyl)-6-(3-hydroxypiperazine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162594729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).