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

C13H10ClF3N8 — CID 71513313

IUPAC2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3nn[nH]n3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N8/c1-18-11-7(13(15,16)17)5-19-12(21-11)20-9-3-2-6(4-8(9)14)10-22-24-25-23-10/h2-5H,1H3,(H2,18,19,20,21)(H,22,23,24,25)
InChIKeyMKTCKUJBFSZURA-UHFFFAOYSA-N
MW370.73 g/mol
LogP3.11
Rot. Bonds4

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

2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 71513313) has the molecular formula C13H10ClF3N8 and a molecular weight of 370.73 g/mol. Its IUPAC name is 2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID71513313
Molecular FormulaC13H10ClF3N8
Molecular Weight370.73 g/mol
Exact Mass370.07
IUPAC Name2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3nn[nH]n3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N8/c1-18-11-7(13(15,16)17)5-19-12(21-11)20-9-3-2-6(4-8(9)14)10-22-24-25-23-10/h2-5H,1H3,(H2,18,19,20,21)(H,22,23,24,25)
InChIKeyMKTCKUJBFSZURA-UHFFFAOYSA-N
XLogP3.11
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.73
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 71513313) is 2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-c3nn[nH]n3)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is MKTCKUJBFSZURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N8/c1-18-11-7(13(15,16)17)5-19-12(21-11)20-9-3-2-6(4-8(9)14)10-22-24-25-23-10/h2-5H,1H3,(H2,18,19,20,21)(H,22,23,24,25).
What are the key properties of 2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 370.73 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71513313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).