2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate

C20H18F3N7O — CID 67835163

IUPAC2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate
SMILESCc1nc(NCc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)cc(C(F)(F)F)n1.O
InChIInChI=1S/C20H16F3N7.H2O/c1-12-25-17(20(21,22)23)10-18(26-12)24-11-13-7-8-15(14-5-3-2-4-6-14)16(9-13)19-27-29-30-28-19;/h2-10H,11H2,1H3,(H,24,25,26)(H,27,28,29,30);1H2
InChIKeyUDXSRTKTYHPNAE-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.44
Rot. Bonds5

About 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate

2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate (PubChem CID 67835163) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate.

Molecular Properties

Compound Name2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate
PubChem CID67835163
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate
SMILESCc1nc(NCc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)cc(C(F)(F)F)n1.O
InChIInChI=1S/C20H16F3N7.H2O/c1-12-25-17(20(21,22)23)10-18(26-12)24-11-13-7-8-15(14-5-3-2-4-6-14)16(9-13)19-27-29-30-28-19;/h2-10H,11H2,1H3,(H,24,25,26)(H,27,28,29,30);1H2
InChIKeyUDXSRTKTYHPNAE-UHFFFAOYSA-N
XLogP3.44
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate?
The IUPAC name of 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate (CID 67835163) is 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate.
What is the SMILES notation for 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate?
The canonical SMILES for 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate is Cc1nc(NCc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)cc(C(F)(F)F)n1.O.
What is the InChIKey of 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate?
The InChIKey is UDXSRTKTYHPNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7.H2O/c1-12-25-17(20(21,22)23)10-18(26-12)24-11-13-7-8-15(14-5-3-2-4-6-14)16(9-13)19-27-29-30-28-19;/h2-10H,11H2,1H3,(H,24,25,26)(H,27,28,29,30);1H2.
What are the key properties of 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate?
2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate has a molecular weight of 429.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine;hydrate is sourced from PubChem (CID 67835163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).