[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate

C25H25F3N4O4 — CID 90771872

IUPAC[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCOCc1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1OC(C)=O
InChIInChI=1S/C25H25F3N4O4/c1-15(33)36-22-20(14-35-4)30-21(31-23(22)32(2)3)13-16-5-11-19(12-6-16)29-24(34)17-7-9-18(10-8-17)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,34)
InChIKeyOIAPCJMCQZHZSJ-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.48
Rot. Bonds8

About [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate

[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate (PubChem CID 90771872) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
PubChem CID90771872
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCOCc1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1OC(C)=O
InChIInChI=1S/C25H25F3N4O4/c1-15(33)36-22-20(14-35-4)30-21(31-23(22)32(2)3)13-16-5-11-19(12-6-16)29-24(34)17-7-9-18(10-8-17)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,34)
InChIKeyOIAPCJMCQZHZSJ-UHFFFAOYSA-N
XLogP4.48
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The IUPAC name of [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate (CID 90771872) is [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate is COCc1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1OC(C)=O.
What is the InChIKey of [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The InChIKey is OIAPCJMCQZHZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-15(33)36-22-20(14-35-4)30-21(31-23(22)32(2)3)13-16-5-11-19(12-6-16)29-24(34)17-7-9-18(10-8-17)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,34).
What are the key properties of [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate has a molecular weight of 502.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 90771872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).