2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C14H12ClF3N8 — CID 71576984

IUPAC2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3nnn(C)n3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H12ClF3N8/c1-19-12-8(14(16,17)18)6-20-13(22-12)21-10-4-3-7(5-9(10)15)11-23-25-26(2)24-11/h3-6H,1-2H3,(H2,19,20,21,22)
InChIKeyJTGZONZBOKLQNN-UHFFFAOYSA-N
MW384.75 g/mol
LogP3.12
Rot. Bonds4

About 2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 71576984) has the molecular formula C14H12ClF3N8 and a molecular weight of 384.75 g/mol. Its IUPAC name is 2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID71576984
Molecular FormulaC14H12ClF3N8
Molecular Weight384.75 g/mol
Exact Mass384.08
IUPAC Name2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3nnn(C)n3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H12ClF3N8/c1-19-12-8(14(16,17)18)6-20-13(22-12)21-10-4-3-7(5-9(10)15)11-23-25-26(2)24-11/h3-6H,1-2H3,(H2,19,20,21,22)
InChIKeyJTGZONZBOKLQNN-UHFFFAOYSA-N
XLogP3.12
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 53.12
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-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 71576984) is 2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-c3nnn(C)n3)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is JTGZONZBOKLQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N8/c1-19-12-8(14(16,17)18)6-20-13(22-12)21-10-4-3-7(5-9(10)15)11-23-25-26(2)24-11/h3-6H,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 384.75 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71576984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).