2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide

C25H26F3N3O4 — CID 95185404

IUPAC2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@H](C)NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1
InChIInChI=1S/C25H26F3N3O4/c1-15(18-5-4-6-20(13-18)35-3)29-22(33)14-31-23(30-16(2)21(11-12-32)24(31)34)17-7-9-19(10-8-17)25(26,27)28/h4-10,13,15,32H,11-12,14H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyKUGYHEJSMDXGMN-HNNXBMFYSA-N
MW489.49 g/mol
LogP3.66
Rot. Bonds8

About 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide

2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 95185404) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID95185404
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@H](C)NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1
InChIInChI=1S/C25H26F3N3O4/c1-15(18-5-4-6-20(13-18)35-3)29-22(33)14-31-23(30-16(2)21(11-12-32)24(31)34)17-7-9-19(10-8-17)25(26,27)28/h4-10,13,15,32H,11-12,14H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyKUGYHEJSMDXGMN-HNNXBMFYSA-N
XLogP3.66
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide (CID 95185404) is 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc([C@H](C)NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1.
What is the InChIKey of 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is KUGYHEJSMDXGMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-15(18-5-4-6-20(13-18)35-3)29-22(33)14-31-23(30-16(2)21(11-12-32)24(31)34)17-7-9-19(10-8-17)25(26,27)28/h4-10,13,15,32H,11-12,14H2,1-3H3,(H,29,33)/t15-/m0/s1.
What are the key properties of 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide?
2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 489.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 95185404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).