N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine

C16H19F3N4 — CID 3347275

IUPACN',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1nc(NCCN(C)C)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H19F3N4/c1-11-21-14(10-15(22-11)20-7-8-23(2)3)12-5-4-6-13(9-12)16(17,18)19/h4-6,9-10H,7-8H2,1-3H3,(H,20,21,22)
InChIKeyXSSUALUHBJVPEL-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.44
Rot. Bonds5

About N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 3347275) has the molecular formula C16H19F3N4 and a molecular weight of 324.35 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID3347275
Molecular FormulaC16H19F3N4
Molecular Weight324.35 g/mol
Exact Mass324.16
IUPAC NameN',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1nc(NCCN(C)C)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H19F3N4/c1-11-21-14(10-15(22-11)20-7-8-23(2)3)12-5-4-6-13(9-12)16(17,18)19/h4-6,9-10H,7-8H2,1-3H3,(H,20,21,22)
InChIKeyXSSUALUHBJVPEL-UHFFFAOYSA-N
XLogP3.44
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine (CID 3347275) is N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine is Cc1nc(NCCN(C)C)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is XSSUALUHBJVPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4/c1-11-21-14(10-15(22-11)20-7-8-23(2)3)12-5-4-6-13(9-12)16(17,18)19/h4-6,9-10H,7-8H2,1-3H3,(H,20,21,22).
What are the key properties of N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 324.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 3347275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).