(3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine

C18H16Cl2N4S — CID 23647102

IUPAC(3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2cc(-c3ccsc3)ncn2)C[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4S/c19-12-1-2-13(15(20)5-12)14-7-24(8-16(14)21)18-6-17(22-10-23-18)11-3-4-25-9-11/h1-6,9-10,14,16H,7-8,21H2/t14-,16+/m1/s1
InChIKeyXNMANXSJGMEZSD-ZBFHGGJFSA-N
MW391.33 g/mol
LogP4.44
Rot. Bonds3

About (3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine

(3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 23647102) 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-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID23647102
Molecular FormulaC18H16Cl2N4S
Molecular Weight391.33 g/mol
Exact Mass390.05
IUPAC Name(3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2cc(-c3ccsc3)ncn2)C[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4S/c19-12-1-2-13(15(20)5-12)14-7-24(8-16(14)21)18-6-17(22-10-23-18)11-3-4-25-9-11/h1-6,9-10,14,16H,7-8,21H2/t14-,16+/m1/s1
InChIKeyXNMANXSJGMEZSD-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine (CID 23647102) is (3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine is N[C@H]1CN(c2cc(-c3ccsc3)ncn2)C[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is XNMANXSJGMEZSD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H16Cl2N4S/c19-12-1-2-13(15(20)5-12)14-7-24(8-16(14)21)18-6-17(22-10-23-18)11-3-4-25-9-11/h1-6,9-10,14,16H,7-8,21H2/t14-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
(3R,4S)-4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-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-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 23647102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).