2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C16H14ClF3N6O2 — CID 71577306

IUPAC2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(OC)c(-c3nc(C)no3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H14ClF3N6O2/c1-7-23-14(28-26-7)8-4-10(17)11(5-12(8)27-3)24-15-22-6-9(16(18,19)20)13(21-2)25-15/h4-6H,1-3H3,(H2,21,22,24,25)
InChIKeyOVHPMPUZCYNMPP-UHFFFAOYSA-N
MW414.78 g/mol
LogP4.30
Rot. Bonds5

About 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 71577306) has the molecular formula C16H14ClF3N6O2 and a molecular weight of 414.78 g/mol. Its IUPAC name is 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID71577306
Molecular FormulaC16H14ClF3N6O2
Molecular Weight414.78 g/mol
Exact Mass414.08
IUPAC Name2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(OC)c(-c3nc(C)no3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H14ClF3N6O2/c1-7-23-14(28-26-7)8-4-10(17)11(5-12(8)27-3)24-15-22-6-9(16(18,19)20)13(21-2)25-15/h4-6H,1-3H3,(H2,21,22,24,25)
InChIKeyOVHPMPUZCYNMPP-UHFFFAOYSA-N
XLogP4.30
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.78
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 71577306) is 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cc(OC)c(-c3nc(C)no3)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OVHPMPUZCYNMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6O2/c1-7-23-14(28-26-7)8-4-10(17)11(5-12(8)27-3)24-15-22-6-9(16(18,19)20)13(21-2)25-15/h4-6H,1-3H3,(H2,21,22,24,25).
What are the key properties of 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 414.78 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-chloro-5-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71577306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).