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

C24H32F3N5O4 — CID 91469264

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

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

methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (PubChem CID 91469264) 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]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
PubChem CID91469264
Molecular FormulaC24H32F3N5O4
Molecular Weight511.55 g/mol
Exact Mass511.24
IUPAC Namemethyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(CC)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(C)c1=O
InChIInChI=1S/C24H32F3N5O4/c1-7-17-20(28-18-12-32(23(34)35-6)13-19(18)36-8-2)22(33)31(5)21(29-17)15-10-9-14(30(3)4)11-16(15)24(25,26)27/h9-11,18-19,28H,7-8,12-13H2,1-6H3/t18-,19+/m1/s1
InChIKeyBWQZXNUAIOOITN-MOPGFXCFSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The IUPAC name of 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) is methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-ethyl-1-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]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is CCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(CC)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(C)c1=O.
What is the InChIKey of methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The InChIKey is BWQZXNUAIOOITN-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-7-17-20(28-18-12-32(23(34)35-6)13-19(18)36-8-2)22(33)31(5)21(29-17)15-10-9-14(30(3)4)11-16(15)24(25,26)27/h9-11,18-19,28H,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]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate has a molecular weight of 511.55 g/mol, XLogP of 3.36, 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]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 91469264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).