N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine

C23H24F3N7 — CID 141333585

IUPACN-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine
SMILESCC(C)CC(NC1N=CC=CN1c1nn[nH]n1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H24F3N7/c1-15(2)14-20(28-21-27-12-3-13-33(21)22-29-31-32-30-22)18-6-4-16(5-7-18)17-8-10-19(11-9-17)23(24,25)26/h3-13,15,20-21,28H,14H2,1-2H3,(H,29,30,31,32)
InChIKeySVMIYRPNQGPDRY-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.95
Rot. Bonds7

About N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine

N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine (PubChem CID 141333585) has the molecular formula C23H24F3N7 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine
PubChem CID141333585
Molecular FormulaC23H24F3N7
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC NameN-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine
SMILESCC(C)CC(NC1N=CC=CN1c1nn[nH]n1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H24F3N7/c1-15(2)14-20(28-21-27-12-3-13-33(21)22-29-31-32-30-22)18-6-4-16(5-7-18)17-8-10-19(11-9-17)23(24,25)26/h3-13,15,20-21,28H,14H2,1-2H3,(H,29,30,31,32)
InChIKeySVMIYRPNQGPDRY-UHFFFAOYSA-N
XLogP4.95
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-tetrazole
CID 11566215
6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67981033
(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-ol
CID 67342546
4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]benzamide
CID 141172180
1-[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]piperazine
CID 171172366
3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388937
6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67980959
1-(2,5-dimethylhexan-3-yl)-4-(trifluoromethyl)benzene
CID 144748476
6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]pyridine-3-carboxamide
CID 141333563
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
ethyl 3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
CID 67980817
ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
CID 67980658

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine (CID 141333585) is N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine is CC(C)CC(NC1N=CC=CN1c1nn[nH]n1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine?
The InChIKey is SVMIYRPNQGPDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7/c1-15(2)14-20(28-21-27-12-3-13-33(21)22-29-31-32-30-22)18-6-4-16(5-7-18)17-8-10-19(11-9-17)23(24,25)26/h3-13,15,20-21,28H,14H2,1-2H3,(H,29,30,31,32).
What are the key properties of N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine?
N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine has a molecular weight of 455.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-1-(2H-tetrazol-5-yl)-2H-pyrimidin-2-amine is sourced from PubChem (CID 141333585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).