1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine

C22H17ClF3N5S — CID 66957916

IUPAC1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine
SMILESNC(c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)C(N)c1cc(-c2ccccn2)cs1
InChIInChI=1S/C22H17ClF3N5S/c23-15-7-12(4-5-14(15)22(24,25)26)17-9-18(31-11-30-17)20(27)21(28)19-8-13(10-32-19)16-3-1-2-6-29-16/h1-11,20-21H,27-28H2
InChIKeyHXJKALQBQIIFPT-UHFFFAOYSA-N
MW475.93 g/mol
LogP5.64
Rot. Bonds5

About 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine

1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine (PubChem CID 66957916) has the molecular formula C22H17ClF3N5S and a molecular weight of 475.93 g/mol. Its IUPAC name is 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine
PubChem CID66957916
Molecular FormulaC22H17ClF3N5S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC Name1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine
SMILESNC(c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)C(N)c1cc(-c2ccccn2)cs1
InChIInChI=1S/C22H17ClF3N5S/c23-15-7-12(4-5-14(15)22(24,25)26)17-9-18(31-11-30-17)20(27)21(28)19-8-13(10-32-19)16-3-1-2-6-29-16/h1-11,20-21H,27-28H2
InChIKeyHXJKALQBQIIFPT-UHFFFAOYSA-N
XLogP5.64
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine (CID 66957916) is 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine is NC(c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)C(N)c1cc(-c2ccccn2)cs1.
What is the InChIKey of 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine?
The InChIKey is HXJKALQBQIIFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5S/c23-15-7-12(4-5-14(15)22(24,25)26)17-9-18(31-11-30-17)20(27)21(28)19-8-13(10-32-19)16-3-1-2-6-29-16/h1-11,20-21H,27-28H2.
What are the key properties of 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine?
1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine has a molecular weight of 475.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-pyridin-2-ylthiophen-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 66957916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).