N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine

C17H21F3N4 — CID 162549188

IUPACN'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine
SMILESCCN(C)CCNCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C17H21F3N4/c1-3-24(2)9-8-21-10-13-11-22-16(23-12-13)14-4-6-15(7-5-14)17(18,19)20/h4-7,11-12,21H,3,8-10H2,1-2H3
InChIKeyPHIGHJJFRIVHCZ-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.20
Rot. Bonds7

About N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine

N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine (PubChem CID 162549188) has the molecular formula C17H21F3N4 and a molecular weight of 338.38 g/mol. Its IUPAC name is N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine
PubChem CID162549188
Molecular FormulaC17H21F3N4
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC NameN'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine
SMILESCCN(C)CCNCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C17H21F3N4/c1-3-24(2)9-8-21-10-13-11-22-16(23-12-13)14-4-6-15(7-5-14)17(18,19)20/h4-7,11-12,21H,3,8-10H2,1-2H3
InChIKeyPHIGHJJFRIVHCZ-UHFFFAOYSA-N
XLogP3.20
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine (CID 162549188) is N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine is CCN(C)CCNCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is PHIGHJJFRIVHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4/c1-3-24(2)9-8-21-10-13-11-22-16(23-12-13)14-4-6-15(7-5-14)17(18,19)20/h4-7,11-12,21H,3,8-10H2,1-2H3.
What are the key properties of N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine?
N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 338.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-methyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 162549188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).