4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine

C18H16ClFN4S — CID 11999208

IUPAC4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
SMILESNC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClFN4S/c19-15-5-12(20)1-2-13(15)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
InChIKeyNPRMBEFOHOIZLG-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.93
Rot. Bonds3

About 4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine

4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 11999208) has the molecular formula C18H16ClFN4S and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID11999208
Molecular FormulaC18H16ClFN4S
Molecular Weight374.87 g/mol
Exact Mass374.08
IUPAC Name4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
SMILESNC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClFN4S/c19-15-5-12(20)1-2-13(15)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
InChIKeyNPRMBEFOHOIZLG-UHFFFAOYSA-N
XLogP3.93
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine (CID 11999208) is 4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine is NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is NPRMBEFOHOIZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4S/c19-15-5-12(20)1-2-13(15)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-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine has a molecular weight of 374.87 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 11999208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).