6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine

C19H17ClF3N5O — CID 118559420

IUPAC6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2ccc(C(F)(F)F)cn2)nc(N)n1
InChIInChI=1S/C19H17ClF3N5O/c1-11-13(3-2-4-14(11)20)15-9-16(28-18(24)27-15)25-7-8-29-17-6-5-12(10-26-17)19(21,22)23/h2-6,9-10H,7-8H2,1H3,(H3,24,25,27,28)
InChIKeyDYJZHUJHBYVPSP-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.59
Rot. Bonds6

About 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine

6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine (PubChem CID 118559420) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine
PubChem CID118559420
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2ccc(C(F)(F)F)cn2)nc(N)n1
InChIInChI=1S/C19H17ClF3N5O/c1-11-13(3-2-4-14(11)20)15-9-16(28-18(24)27-15)25-7-8-29-17-6-5-12(10-26-17)19(21,22)23/h2-6,9-10H,7-8H2,1H3,(H3,24,25,27,28)
InChIKeyDYJZHUJHBYVPSP-UHFFFAOYSA-N
XLogP4.59
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.59
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 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine (CID 118559420) is 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1-c1cc(NCCOc2ccc(C(F)(F)F)cn2)nc(N)n1.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine?
The InChIKey is DYJZHUJHBYVPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c1-11-13(3-2-4-14(11)20)15-9-16(28-18(24)27-15)25-7-8-29-17-6-5-12(10-26-17)19(21,22)23/h2-6,9-10H,7-8H2,1H3,(H3,24,25,27,28).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine?
6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine has a molecular weight of 423.83 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118559420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).