N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine

C31H29F3N6O — CID 165406225

IUPACN-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine
SMILESCC(C)c1ncccc1-c1ncc(OCc2ccccc2)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
InChIInChI=1S/C31H29F3N6O/c1-20(2)27-24(10-7-15-35-27)28-37-17-25(41-19-22-8-5-4-6-9-22)29(39-28)36-16-21-11-13-23(14-12-21)30-38-26(18-40(30)3)31(32,33)34/h4-15,17-18,20H,16,19H2,1-3H3,(H,36,37,39)
InChIKeyLRLSZZYGHIISOG-UHFFFAOYSA-N
MW558.61 g/mol
LogP7.27
Rot. Bonds9

About N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine

N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine (PubChem CID 165406225) has the molecular formula C31H29F3N6O and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine
PubChem CID165406225
Molecular FormulaC31H29F3N6O
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC NameN-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine
SMILESCC(C)c1ncccc1-c1ncc(OCc2ccccc2)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
InChIInChI=1S/C31H29F3N6O/c1-20(2)27-24(10-7-15-35-27)28-37-17-25(41-19-22-8-5-4-6-9-22)29(39-28)36-16-21-11-13-23(14-12-21)30-38-26(18-40(30)3)31(32,33)34/h4-15,17-18,20H,16,19H2,1-3H3,(H,36,37,39)
InChIKeyLRLSZZYGHIISOG-UHFFFAOYSA-N
XLogP7.27
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine
CID 171762912
ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate
CID 165406197
N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 175833997
3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 175612445
9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
CID 129139843
9-[(1R)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
CID 129140260
4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine
CID 176758518
7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 129139925
1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 165406164
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-7H-purin-8-one
CID 129139820
2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139903
2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139692

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?
The IUPAC name of N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine (CID 165406225) is N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine is CC(C)c1ncccc1-c1ncc(OCc2ccccc2)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1.
What is the InChIKey of N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?
The InChIKey is LRLSZZYGHIISOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O/c1-20(2)27-24(10-7-15-35-27)28-37-17-25(41-19-22-8-5-4-6-9-22)29(39-28)36-16-21-11-13-23(14-12-21)30-38-26(18-40(30)3)31(32,33)34/h4-15,17-18,20H,16,19H2,1-3H3,(H,36,37,39).
What are the key properties of N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?
N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 558.61 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 165406225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).