(3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine

C18H16Cl2N4S — CID 23647100

IUPAC(3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2nccc(-c3ccsc3)n2)C[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4S/c19-12-1-2-13(15(20)7-12)14-8-24(9-16(14)21)18-22-5-3-17(23-18)11-4-6-25-10-11/h1-7,10,14,16H,8-9,21H2/t14-,16+/m1/s1
InChIKeyISIAZPQCRKPGLU-ZBFHGGJFSA-N
MW391.33 g/mol
LogP4.44
Rot. Bonds3

About (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine

(3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine (PubChem CID 23647100) has the molecular formula C18H16Cl2N4S and a molecular weight of 391.33 g/mol. Its IUPAC name is (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine
PubChem CID23647100
Molecular FormulaC18H16Cl2N4S
Molecular Weight391.33 g/mol
Exact Mass390.05
IUPAC Name(3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2nccc(-c3ccsc3)n2)C[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4S/c19-12-1-2-13(15(20)7-12)14-8-24(9-16(14)21)18-22-5-3-17(23-18)11-4-6-25-10-11/h1-7,10,14,16H,8-9,21H2/t14-,16+/m1/s1
InChIKeyISIAZPQCRKPGLU-ZBFHGGJFSA-N
XLogP4.44
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrrolidine-constrained phenethylamine 29b
CID 23647105
4-Chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine
CID 164616101
N1-(4-(2-chlorophenyl)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-2-yl)-N2,N2-dimethylethane-1,2-diamine
CID 52949671
(3R,4S)-4-(2-chloro-4-fluorophenyl)-1-[6-(thiophen-3-yl)pyrimidin-4-yl]pyrrolidin-3-amine
CID 23647103
(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-[6-(thiophen-3-yl)pyrimidin-4-yl]pyrrolidin-3-amine
CID 23647104
4-(2,4-Dichlorophenyl)-1-(4-phenylpyrimidin-2-yl)pyrrolidin-3-amine
CID 11998979
4-(2,4-Dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 11999093
4-(2,4-Dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine
CID 11999206
4-(2,4-Dichlorophenyl)-1-(2-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 11999207
4-(2-Chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 11999208
4-(2-Chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 11999211
N-((S)-1-(2,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414447

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine (CID 23647100) is (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine is N[C@H]1CN(c2nccc(-c3ccsc3)n2)C[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine?
The InChIKey is ISIAZPQCRKPGLU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H16Cl2N4S/c19-12-1-2-13(15(20)7-12)14-8-24(9-16(14)21)18-22-5-3-17(23-18)11-4-6-25-10-11/h1-7,10,14,16H,8-9,21H2/t14-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine?
(3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine has a molecular weight of 391.33 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,4-dichlorophenyl)-1-(4-thiophen-3-ylpyrimidin-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 23647100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).