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

C23H22F3N7 — CID 19009733

IUPAC6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(C(F)(F)F)nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(C)C
InChIInChI=1S/C23H22F3N7/c1-13(2)19-14(3)28-22(23(24,25)26)29-21(19)27-12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20-30-32-33-31-20/h4-11,13H,12H2,1-3H3,(H,27,28,29)(H,30,31,32,33)
InChIKeyBYKDVCARSKMILN-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.39
Rot. Bonds6

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

6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 19009733) has the molecular formula C23H22F3N7 and a molecular weight of 453.47 g/mol. Its IUPAC name is 6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID19009733
Molecular FormulaC23H22F3N7
Molecular Weight453.47 g/mol
Exact Mass453.19
IUPAC Name6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(C(F)(F)F)nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(C)C
InChIInChI=1S/C23H22F3N7/c1-13(2)19-14(3)28-22(23(24,25)26)29-21(19)27-12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20-30-32-33-31-20/h4-11,13H,12H2,1-3H3,(H,27,28,29)(H,30,31,32,33)
InChIKeyBYKDVCARSKMILN-UHFFFAOYSA-N
XLogP5.39
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 19009733) is 6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine is Cc1nc(C(F)(F)F)nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(C)C.
What is the InChIKey of 6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is BYKDVCARSKMILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7/c1-13(2)19-14(3)28-22(23(24,25)26)29-21(19)27-12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20-30-32-33-31-20/h4-11,13H,12H2,1-3H3,(H,27,28,29)(H,30,31,32,33).
What are the key properties of 6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 453.47 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 19009733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).