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

C18H16Cl2N4S — CID 11999093

IUPAC4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
SMILESNC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(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
InChIKeyXNMANXSJGMEZSD-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.44
Rot. Bonds3

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

4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 11999093) has the molecular formula C18H16Cl2N4S and a molecular weight of 391.33 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID11999093
Molecular FormulaC18H16Cl2N4S
Molecular Weight391.33 g/mol
Exact Mass390.05
IUPAC Name4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
SMILESNC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(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
InChIKeyXNMANXSJGMEZSD-UHFFFAOYSA-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
N1-(4-(2-chlorophenyl)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-2-yl)-N2,N2-dimethylethane-1,2-diamine
CID 52949671
5-(4-{[(5-Chlorothiophen-3-yl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11617435
(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-(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
1-(6-Thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44440645
4-(5-(4-chlorophenyl)thiophen-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
CID 53326402

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of 4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine (CID 11999093) is 4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine is NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is XNMANXSJGMEZSD-UHFFFAOYSA-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.
What are the key properties of 4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
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 4-(2,4-dichlorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 11999093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).