1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one

C29H26F3N3O3 — CID 160718600

IUPAC1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1ccc(CNc2cc(Oc3ccc(CC(=O)Cc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)cc1
InChIInChI=1S/C29H26F3N3O3/c1-19-3-4-22(15-26(19)29(30,31)32)14-23(36)13-20-5-11-25(12-6-20)38-28-16-27(34-18-35-28)33-17-21-7-9-24(37-2)10-8-21/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,33,34,35)
InChIKeyVBXOAJJSDHPIEV-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.57
Rot. Bonds10

About 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one

1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 160718600) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID160718600
Molecular FormulaC29H26F3N3O3
Molecular Weight521.54 g/mol
Exact Mass521.19
IUPAC Name1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1ccc(CNc2cc(Oc3ccc(CC(=O)Cc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)cc1
InChIInChI=1S/C29H26F3N3O3/c1-19-3-4-22(15-26(19)29(30,31)32)14-23(36)13-20-5-11-25(12-6-20)38-28-16-27(34-18-35-28)33-17-21-7-9-24(37-2)10-8-21/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,33,34,35)
InChIKeyVBXOAJJSDHPIEV-UHFFFAOYSA-N
XLogP6.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
CID 91183030
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
CID 127049857
6-(6-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 16071548
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-naphthalen-1-ylacetamide
CID 141526993
2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 141527008
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 141527036
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 141527037
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2,4-bis(trifluoromethyl)phenyl]acetamide
CID 141527057
Chmfl-flt3-335
CID 141527071
2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 141527094
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-naphthalen-2-ylacetamide
CID 141527095
1-[4-[6-[(4-Methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527096

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one (CID 160718600) is 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one is COc1ccc(CNc2cc(Oc3ccc(CC(=O)Cc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)cc1.
What is the InChIKey of 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is VBXOAJJSDHPIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c1-19-3-4-22(15-26(19)29(30,31)32)14-23(36)13-20-5-11-25(12-6-20)38-28-16-27(34-18-35-28)33-17-21-7-9-24(37-2)10-8-21/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,33,34,35).
What are the key properties of 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one?
1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 521.54 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 160718600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).