N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide

C31H41F3N6O4Si — CID 173364256

IUPACN-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)NCc2ccncc2)c1=O)(O[SiH](C)C)C(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C31H41F3N6O4Si/c1-20(2)30(44-45(6)7,27(29(3,4)5)31(32,33)34)39-24(41)19-40-25(22-11-9-8-10-12-22)36-18-23(26(40)42)38-28(43)37-17-21-13-15-35-16-14-21/h8-16,18,20,27,45H,17,19H2,1-7H3,(H,39,41)(H2,37,38,43)
InChIKeyJTBXIURVJZPRRM-UHFFFAOYSA-N
MW646.79 g/mol
LogP5.32
Rot. Bonds11

About N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide

N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide (PubChem CID 173364256) has the molecular formula C31H41F3N6O4Si and a molecular weight of 646.79 g/mol. Its IUPAC name is N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
PubChem CID173364256
Molecular FormulaC31H41F3N6O4Si
Molecular Weight646.79 g/mol
Exact Mass646.29
IUPAC NameN-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)NCc2ccncc2)c1=O)(O[SiH](C)C)C(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C31H41F3N6O4Si/c1-20(2)30(44-45(6)7,27(29(3,4)5)31(32,33)34)39-24(41)19-40-25(22-11-9-8-10-12-22)36-18-23(26(40)42)38-28(43)37-17-21-13-15-35-16-14-21/h8-16,18,20,27,45H,17,19H2,1-7H3,(H,39,41)(H2,37,38,43)
InChIKeyJTBXIURVJZPRRM-UHFFFAOYSA-N
XLogP5.32
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
CID 19787911
N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[2-oxo-3-(pentylamino)-6-phenyl-1-pyridinyl]acetamide
CID 173250234
2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 19787867
CID 67747645
CID 67747645
benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
CID 173250177
pyridin-4-ylmethyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10347501
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70000642
benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 154422160

Frequently Asked Questions

What is the IUPAC name of N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide?
The IUPAC name of N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide (CID 173364256) is N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)NCc2ccncc2)c1=O)(O[SiH](C)C)C(C(C)(C)C)C(F)(F)F.
What is the InChIKey of N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide?
The InChIKey is JTBXIURVJZPRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N6O4Si/c1-20(2)30(44-45(6)7,27(29(3,4)5)31(32,33)34)39-24(41)19-40-25(22-11-9-8-10-12-22)36-18-23(26(40)42)38-28(43)37-17-21-13-15-35-16-14-21/h8-16,18,20,27,45H,17,19H2,1-7H3,(H,39,41)(H2,37,38,43).
What are the key properties of N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide?
N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide has a molecular weight of 646.79 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide is sourced from PubChem (CID 173364256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).