N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine

C26H30F3N7O2 — CID 59643142

IUPACN-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC3=NNNN3)cc2)nc1
InChIInChI=1S/C26H30F3N7O2/c1-4-18-13-30-24(31-14-18)36(15-19-5-9-22(10-6-19)38-26(27,28)29)17-25(2,3)20-7-11-21(12-8-20)37-16-23-32-34-35-33-23/h5-14,34-35H,4,15-17H2,1-3H3,(H,32,33)
InChIKeyCSLQSNSZRJWCKH-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.23
Rot. Bonds11

About N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine

N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (PubChem CID 59643142) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
PubChem CID59643142
Molecular FormulaC26H30F3N7O2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC NameN-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC3=NNNN3)cc2)nc1
InChIInChI=1S/C26H30F3N7O2/c1-4-18-13-30-24(31-14-18)36(15-19-5-9-22(10-6-19)38-26(27,28)29)17-25(2,3)20-7-11-21(12-8-20)37-16-23-32-34-35-33-23/h5-14,34-35H,4,15-17H2,1-3H3,(H,32,33)
InChIKeyCSLQSNSZRJWCKH-UHFFFAOYSA-N
XLogP4.23
TPSA95.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
CID 10174492
[2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetyl] 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoate
CID 91261193
3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
CID 58970303
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
CID 59643321
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
CID 59643341
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
CID 59643264
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene
CID 134341639
2-[(2-methylpropan-2-yl)oxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]pyridine
CID 122631160
N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
CID 79652388

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (CID 59643142) is N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is CCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC3=NNNN3)cc2)nc1.
What is the InChIKey of N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is CSLQSNSZRJWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-4-18-13-30-24(31-14-18)36(15-19-5-9-22(10-6-19)38-26(27,28)29)17-25(2,3)20-7-11-21(12-8-20)37-16-23-32-34-35-33-23/h5-14,34-35H,4,15-17H2,1-3H3,(H,32,33).
What are the key properties of N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 529.57 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 59643142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).