N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

C18H16ClF3N6 — CID 2725961

IUPACN'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESCc1nc(-c2ccncc2)nc(NCCNc2ncccc2C(F)(F)F)c1Cl
InChIInChI=1S/C18H16ClF3N6/c1-11-14(19)17(28-15(27-11)12-4-7-23-8-5-12)26-10-9-25-16-13(18(20,21)22)3-2-6-24-16/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyXTZLCCSHLFFLBZ-UHFFFAOYSA-N
MW408.82 g/mol
LogP4.44
Rot. Bonds6

About N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (PubChem CID 2725961) has the molecular formula C18H16ClF3N6 and a molecular weight of 408.82 g/mol. Its IUPAC name is N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
PubChem CID2725961
Molecular FormulaC18H16ClF3N6
Molecular Weight408.82 g/mol
Exact Mass408.11
IUPAC NameN'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESCc1nc(-c2ccncc2)nc(NCCNc2ncccc2C(F)(F)F)c1Cl
InChIInChI=1S/C18H16ClF3N6/c1-11-14(19)17(28-15(27-11)12-4-7-23-8-5-12)26-10-9-25-16-13(18(20,21)22)3-2-6-24-16/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyXTZLCCSHLFFLBZ-UHFFFAOYSA-N
XLogP4.44
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (CID 2725961) is N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is Cc1nc(-c2ccncc2)nc(NCCNc2ncccc2C(F)(F)F)c1Cl.
What is the InChIKey of N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is XTZLCCSHLFFLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6/c1-11-14(19)17(28-15(27-11)12-4-7-23-8-5-12)26-10-9-25-16-13(18(20,21)22)3-2-6-24-16/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 408.82 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 2725961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).