2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one

C22H25Cl2N5O2S — CID 70033278

IUPAC2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
SMILESCCO[C@@H]1CN(c2nccs2)C[C@H]1Nc1c(CC)nc(-c2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C22H25Cl2N5O2S/c1-4-16-19(21(30)28(3)20(27-16)14-7-6-13(23)10-15(14)24)26-17-11-29(12-18(17)31-5-2)22-25-8-9-32-22/h6-10,17-18,26H,4-5,11-12H2,1-3H3/t17-,18-/m1/s1
InChIKeyGMADWILWHWSGKU-QZTJIDSGSA-N
MW494.45 g/mol
LogP4.48
Rot. Bonds7

About 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one

2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one (PubChem CID 70033278) has the molecular formula C22H25Cl2N5O2S and a molecular weight of 494.45 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
PubChem CID70033278
Molecular FormulaC22H25Cl2N5O2S
Molecular Weight494.45 g/mol
Exact Mass493.11
IUPAC Name2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
SMILESCCO[C@@H]1CN(c2nccs2)C[C@H]1Nc1c(CC)nc(-c2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C22H25Cl2N5O2S/c1-4-16-19(21(30)28(3)20(27-16)14-7-6-13(23)10-15(14)24)26-17-11-29(12-18(17)31-5-2)22-25-8-9-32-22/h6-10,17-18,26H,4-5,11-12H2,1-3H3/t17-,18-/m1/s1
InChIKeyGMADWILWHWSGKU-QZTJIDSGSA-N
XLogP4.48
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one (CID 70033278) is 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one is CCO[C@@H]1CN(c2nccs2)C[C@H]1Nc1c(CC)nc(-c2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one?
The InChIKey is GMADWILWHWSGKU-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2S/c1-4-16-19(21(30)28(3)20(27-16)14-7-6-13(23)10-15(14)24)26-17-11-29(12-18(17)31-5-2)22-25-8-9-32-22/h6-10,17-18,26H,4-5,11-12H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one?
2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one has a molecular weight of 494.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 70033278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).