3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide

C29H38N4O5 — CID 163222406

IUPAC3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide
SMILESCCOc1ccc(C(=O)NC2CC(C)(O)COc3ccccc32)cc1CN1C(=O)CC(CC)(CC)N=C1N
InChIInChI=1S/C29H38N4O5/c1-5-29(6-2)16-25(34)33(27(30)32-29)17-20-14-19(12-13-23(20)37-7-3)26(35)31-22-15-28(4,36)18-38-24-11-9-8-10-21(22)24/h8-14,22,36H,5-7,15-18H2,1-4H3,(H2,30,32)(H,31,35)
InChIKeyAZWYWLFXWFVWMC-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.70
Rot. Bonds8

About 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide

3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide (PubChem CID 163222406) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide.

Molecular Properties

Compound Name3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide
PubChem CID163222406
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide
SMILESCCOc1ccc(C(=O)NC2CC(C)(O)COc3ccccc32)cc1CN1C(=O)CC(CC)(CC)N=C1N
InChIInChI=1S/C29H38N4O5/c1-5-29(6-2)16-25(34)33(27(30)32-29)17-20-14-19(12-13-23(20)37-7-3)26(35)31-22-15-28(4,36)18-38-24-11-9-8-10-21(22)24/h8-14,22,36H,5-7,15-18H2,1-4H3,(H2,30,32)(H,31,35)
InChIKeyAZWYWLFXWFVWMC-UHFFFAOYSA-N
XLogP3.70
TPSA126.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide with MolForge

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Related Compounds

(4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
CID 154699453
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 157332344
3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 166705828
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 168278667
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3R)-2,2-dimethyl-3H-1-benzofuran-3-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 168290318
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 168297930
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-(2-oxo-3,4-dihydrochromen-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 156083293
US10807959, Example B51
CID 146370891
US10807959, Example B52
CID 146370932
(2R,3S)-3-(2-Amino-4,4-diethyl-5,6-dihydro-6-oxo-1(4H)-pyrimidinyl)-N-[(1R,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-2,3-dihydro-2-(methoxymethyl)-2-methyl-5-benzofurancarboxamide
CID 156082699
(4R)-4-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[3-hydroxy-3-(trifluoromethyl)-2,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 156082619
(4R)-4-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 156082648

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide?
The IUPAC name of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide (CID 163222406) is 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide.
What is the SMILES notation for 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide?
The canonical SMILES for 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide is CCOc1ccc(C(=O)NC2CC(C)(O)COc3ccccc32)cc1CN1C(=O)CC(CC)(CC)N=C1N.
What is the InChIKey of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide?
The InChIKey is AZWYWLFXWFVWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-5-29(6-2)16-25(34)33(27(30)32-29)17-20-14-19(12-13-23(20)37-7-3)26(35)31-22-15-28(4,36)18-38-24-11-9-8-10-21(22)24/h8-14,22,36H,5-7,15-18H2,1-4H3,(H2,30,32)(H,31,35).
What are the key properties of 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide?
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide has a molecular weight of 522.65 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-ethoxy-N-(3-hydroxy-3-methyl-4,5-dihydro-2H-1-benzoxepin-5-yl)benzamide is sourced from PubChem (CID 163222406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).