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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Related Compounds

Jnj-38893777
CID 16742146
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
SD-208
CID 10316032
4-N-[(2,4-dichlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 86277841
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[6-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725962
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
Pyrazine-Pyridine Biheteroaryl 20
CID 5330362
Pyrazine-Pyridine Biheteroaryl 24
CID 5330363
Nct-502
CID 49853368
2-N-butyl-4-N-(piperidin-4-ylmethyl)-5-pyridin-2-ylpyrimidine-2,4-diamine
CID 72792975

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).