2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C14H11ClF3N5O — CID 71577743

IUPAC2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc3nc(C)oc3cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N5O/c1-6-21-10-4-9(8(15)3-11(10)24-6)22-13-20-5-7(14(16,17)18)12(19-2)23-13/h3-5H,1-2H3,(H2,19,20,22,23)
InChIKeyUJGKVPASFSOSHW-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.38
Rot. Bonds3

About 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 71577743) has the molecular formula C14H11ClF3N5O and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID71577743
Molecular FormulaC14H11ClF3N5O
Molecular Weight357.72 g/mol
Exact Mass357.06
IUPAC Name2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc3nc(C)oc3cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N5O/c1-6-21-10-4-9(8(15)3-11(10)24-6)22-13-20-5-7(14(16,17)18)12(19-2)23-13/h3-5H,1-2H3,(H2,19,20,22,23)
InChIKeyUJGKVPASFSOSHW-UHFFFAOYSA-N
XLogP4.38
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 71577743) is 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cc3nc(C)oc3cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is UJGKVPASFSOSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5O/c1-6-21-10-4-9(8(15)3-11(10)24-6)22-13-20-5-7(14(16,17)18)12(19-2)23-13/h3-5H,1-2H3,(H2,19,20,22,23).
What are the key properties of 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 357.72 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71577743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).