methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

C24H32F3N5O4 — CID 90916530

IUPACmethyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(CC)c1=O
InChIInChI=1S/C24H32F3N5O4/c1-7-32-21(16-10-9-15(30(4)5)11-17(16)24(25,26)27)28-14(3)20(22(32)33)29-18-12-31(23(34)35-6)13-19(18)36-8-2/h9-11,18-19,29H,7-8,12-13H2,1-6H3/t18-,19+/m1/s1
InChIKeyHDUKDFNZAWAJHE-MOPGFXCFSA-N
MW511.55 g/mol
LogP3.59
Rot. Bonds7

About methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (PubChem CID 90916530) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
PubChem CID90916530
Molecular FormulaC24H32F3N5O4
Molecular Weight511.55 g/mol
Exact Mass511.24
IUPAC Namemethyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(CC)c1=O
InChIInChI=1S/C24H32F3N5O4/c1-7-32-21(16-10-9-15(30(4)5)11-17(16)24(25,26)27)28-14(3)20(22(32)33)29-18-12-31(23(34)35-6)13-19(18)36-8-2/h9-11,18-19,29H,7-8,12-13H2,1-6H3/t18-,19+/m1/s1
InChIKeyHDUKDFNZAWAJHE-MOPGFXCFSA-N
XLogP3.59
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 91469264
methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 21018548
methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 91474549
methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 58606739
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
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-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
CID 58606687
3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one
CID 142964530
1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone
CID 10238466
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55642775
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 43068398
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 133267056

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (CID 90916530) is methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is CCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(CC)c1=O.
What is the InChIKey of methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The InChIKey is HDUKDFNZAWAJHE-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-7-32-21(16-10-9-15(30(4)5)11-17(16)24(25,26)27)28-14(3)20(22(32)33)29-18-12-31(23(34)35-6)13-19(18)36-8-2/h9-11,18-19,29H,7-8,12-13H2,1-6H3/t18-,19+/m1/s1.
What are the key properties of methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate has a molecular weight of 511.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90916530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).