(3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid

C19H22Cl2N4O4 — CID 70033146

IUPAC(3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid
SMILESCCO[C@H]1CN(C(=O)O)C[C@H]1Nc1c(C)nc(-c2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C19H22Cl2N4O4/c1-4-29-15-9-25(19(27)28)8-14(15)23-16-10(2)22-17(24(3)18(16)26)12-6-5-11(20)7-13(12)21/h5-7,14-15,23H,4,8-9H2,1-3H3,(H,27,28)/t14-,15+/m1/s1
InChIKeyDELPMFPYGGESDU-CABCVRRESA-N
MW441.32 g/mol
LogP3.24
Rot. Bonds5

About (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid

(3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid (PubChem CID 70033146) has the molecular formula C19H22Cl2N4O4 and a molecular weight of 441.32 g/mol. Its IUPAC name is (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid
PubChem CID70033146
Molecular FormulaC19H22Cl2N4O4
Molecular Weight441.32 g/mol
Exact Mass440.10
IUPAC Name(3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid
SMILESCCO[C@H]1CN(C(=O)O)C[C@H]1Nc1c(C)nc(-c2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C19H22Cl2N4O4/c1-4-29-15-9-25(19(27)28)8-14(15)23-16-10(2)22-17(24(3)18(16)26)12-6-5-11(20)7-13(12)21/h5-7,14-15,23H,4,8-9H2,1-3H3,(H,27,28)/t14-,15+/m1/s1
InChIKeyDELPMFPYGGESDU-CABCVRRESA-N
XLogP3.24
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid (CID 70033146) is (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid is CCO[C@H]1CN(C(=O)O)C[C@H]1Nc1c(C)nc(-c2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid?
The InChIKey is DELPMFPYGGESDU-CABCVRRESA-N. The full InChI is InChI=1S/C19H22Cl2N4O4/c1-4-29-15-9-25(19(27)28)8-14(15)23-16-10(2)22-17(24(3)18(16)26)12-6-5-11(20)7-13(12)21/h5-7,14-15,23H,4,8-9H2,1-3H3,(H,27,28)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid?
(3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid has a molecular weight of 441.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70033146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).