1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C32H38N4O8S — CID 129179428

IUPAC1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CCOCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C32H38N4O8S/c1-20-25-28(37)36(32(2,3)30(38)34-12-17-42-18-13-34)31(39)35(29(25)45-26(20)27-33-11-16-43-27)19-24(44-21-9-14-41-15-10-21)22-7-5-6-8-23(22)40-4/h5-8,11,16,21,24H,9-10,12-15,17-19H2,1-4H3/t24-/m0/s1
InChIKeyRBABDDKFQYXROL-DEOSSOPVSA-N
MW638.74 g/mol
LogP3.73
Rot. Bonds9

About 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129179428) has the molecular formula C32H38N4O8S and a molecular weight of 638.74 g/mol. Its IUPAC name is 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129179428
Molecular FormulaC32H38N4O8S
Molecular Weight638.74 g/mol
Exact Mass638.24
IUPAC Name1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CCOCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C32H38N4O8S/c1-20-25-28(37)36(32(2,3)30(38)34-12-17-42-18-13-34)31(39)35(29(25)45-26(20)27-33-11-16-43-27)19-24(44-21-9-14-41-15-10-21)22-7-5-6-8-23(22)40-4/h5-8,11,16,21,24H,9-10,12-15,17-19H2,1-4H3/t24-/m0/s1
InChIKeyRBABDDKFQYXROL-DEOSSOPVSA-N
XLogP3.73
TPSA127.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129179428) is 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CCOCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RBABDDKFQYXROL-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H38N4O8S/c1-20-25-28(37)36(32(2,3)30(38)34-12-17-42-18-13-34)31(39)35(29(25)45-26(20)27-33-11-16-43-27)19-24(44-21-9-14-41-15-10-21)22-7-5-6-8-23(22)40-4/h5-8,11,16,21,24H,9-10,12-15,17-19H2,1-4H3/t24-/m0/s1.
What are the key properties of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 638.74 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129179428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).