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

C23H27Cl2N5O2S — CID 70030326

IUPAC2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2nccs2)C[C@H]1Nc1c(CC)nc(-c2ccc(Cl)cc2Cl)n(CC)c1=O
InChIInChI=1S/C23H27Cl2N5O2S/c1-4-17-20(27-18-12-29(13-19(18)32-6-3)23-26-9-10-33-23)22(31)30(5-2)21(28-17)15-8-7-14(24)11-16(15)25/h7-11,18-19,27H,4-6,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyGTCHCBOWYLBMBD-MOPGFXCFSA-N
MW508.48 g/mol
LogP4.96
Rot. Bonds8

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

2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one (PubChem CID 70030326) has the molecular formula C23H27Cl2N5O2S and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
PubChem CID70030326
Molecular FormulaC23H27Cl2N5O2S
Molecular Weight508.48 g/mol
Exact Mass507.13
IUPAC Name2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2nccs2)C[C@H]1Nc1c(CC)nc(-c2ccc(Cl)cc2Cl)n(CC)c1=O
InChIInChI=1S/C23H27Cl2N5O2S/c1-4-17-20(27-18-12-29(13-19(18)32-6-3)23-26-9-10-33-23)22(31)30(5-2)21(28-17)15-8-7-14(24)11-16(15)25/h7-11,18-19,27H,4-6,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyGTCHCBOWYLBMBD-MOPGFXCFSA-N
XLogP4.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
CID 21018475
2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
CID 58606646
2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
CID 58606727
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one
CID 158884020
5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 11167686
5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-2-(6-methoxy-2-methyl-3-pyridinyl)-3,6-dimethylpyrimidin-4-one
CID 21018519
3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one
CID 142277580
methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 91474549
(3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid
CID 70033146
methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 21018548
methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 58606739

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one (CID 70030326) is 2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one is CCO[C@H]1CN(c2nccs2)C[C@H]1Nc1c(CC)nc(-c2ccc(Cl)cc2Cl)n(CC)c1=O.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
The InChIKey is GTCHCBOWYLBMBD-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H27Cl2N5O2S/c1-4-17-20(27-18-12-29(13-19(18)32-6-3)23-26-9-10-33-23)22(31)30(5-2)21(28-17)15-8-7-14(24)11-16(15)25/h7-11,18-19,27H,4-6,12-13H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one has a molecular weight of 508.48 g/mol, XLogP of 4.96, 8 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,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one is sourced from PubChem (CID 70030326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).