1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

C29H31FN4O7S — CID 129140191

IUPAC1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1
InChIInChI=1S/C29H31FN4O7S/c1-15-23-27(37)34(20-9-10-31-25(20)36)29(38)33(28(23)42-24(15)26-32-11-12-40-26)14-22(41-18-6-4-17(35)5-7-18)19-13-16(30)3-8-21(19)39-2/h3,8,11-13,17-18,20,22,35H,4-7,9-10,14H2,1-2H3,(H,31,36)
InChIKeyFFCMUTRGWZQTRB-UHFFFAOYSA-N
MW598.65 g/mol
LogP3.46
Rot. Bonds8

About 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129140191) has the molecular formula C29H31FN4O7S and a molecular weight of 598.65 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129140191
Molecular FormulaC29H31FN4O7S
Molecular Weight598.65 g/mol
Exact Mass598.19
IUPAC Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1
InChIInChI=1S/C29H31FN4O7S/c1-15-23-27(37)34(20-9-10-31-25(20)36)29(38)33(28(23)42-24(15)26-32-11-12-40-26)14-22(41-18-6-4-17(35)5-7-18)19-13-16(30)3-8-21(19)39-2/h3,8,11-13,17-18,20,22,35H,4-7,9-10,14H2,1-2H3,(H,31,36)
InChIKeyFFCMUTRGWZQTRB-UHFFFAOYSA-N
XLogP3.46
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129140191) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1C(Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1.
What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FFCMUTRGWZQTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O7S/c1-15-23-27(37)34(20-9-10-31-25(20)36)29(38)33(28(23)42-24(15)26-32-11-12-40-26)14-22(41-18-6-4-17(35)5-7-18)19-13-16(30)3-8-21(19)39-2/h3,8,11-13,17-18,20,22,35H,4-7,9-10,14H2,1-2H3,(H,31,36).
What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 598.65 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129140191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).