3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide

C29H40N4O3 — CID 166705923

IUPAC3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide
SMILESCCC[C@H](c1cccc(C(=O)N[C@@H]2C3C=CC=CC3CC2(C)O)c1)N1C(=O)CC(CC)(CC)N=C1N
InChIInChI=1S/C29H40N4O3/c1-5-11-23(33-24(34)18-29(6-2,7-3)32-27(33)30)19-13-10-14-20(16-19)26(35)31-25-22-15-9-8-12-21(22)17-28(25,4)36/h8-10,12-16,21-23,25,36H,5-7,11,17-18H2,1-4H3,(H2,30,32)(H,31,35)/t21?,22?,23-,25-,28?/m1/s1
InChIKeyMCCDZINSPGYWRR-JNEXIISMSA-N
MW492.66 g/mol
LogP4.25
Rot. Bonds8

About 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide

3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide (PubChem CID 166705923) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide
PubChem CID166705923
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide
SMILESCCC[C@H](c1cccc(C(=O)N[C@@H]2C3C=CC=CC3CC2(C)O)c1)N1C(=O)CC(CC)(CC)N=C1N
InChIInChI=1S/C29H40N4O3/c1-5-11-23(33-24(34)18-29(6-2,7-3)32-27(33)30)19-13-10-14-20(16-19)26(35)31-25-22-15-9-8-12-21(22)17-28(25,4)36/h8-10,12-16,21-23,25,36H,5-7,11,17-18H2,1-4H3,(H2,30,32)(H,31,35)/t21?,22?,23-,25-,28?/m1/s1
InChIKeyMCCDZINSPGYWRR-JNEXIISMSA-N
XLogP4.25
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166705628
3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)propyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166705756
3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]benzamide
CID 170158652
3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 170264362
3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705859
3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166707665
3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-(3-hydroxy-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 170267641
3-[(1R)-1-[(4R)-2-amino-4-(cyclopropylmethyl)-6-oxo-4-phenyl-5H-pyrimidin-1-yl]butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166707570
3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)ethyl]-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 166705585
3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166707524
2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyridine-4-carboxamide
CID 166705911
3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)benzamide
CID 170158802

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide?
The IUPAC name of 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide (CID 166705923) is 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide.
What is the SMILES notation for 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide?
The canonical SMILES for 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide is CCC[C@H](c1cccc(C(=O)N[C@@H]2C3C=CC=CC3CC2(C)O)c1)N1C(=O)CC(CC)(CC)N=C1N.
What is the InChIKey of 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide?
The InChIKey is MCCDZINSPGYWRR-JNEXIISMSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-5-11-23(33-24(34)18-29(6-2,7-3)32-27(33)30)19-13-10-14-20(16-19)26(35)31-25-22-15-9-8-12-21(22)17-28(25,4)36/h8-10,12-16,21-23,25,36H,5-7,11,17-18H2,1-4H3,(H2,30,32)(H,31,35)/t21?,22?,23-,25-,28?/m1/s1.
What are the key properties of 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide?
3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide has a molecular weight of 492.66 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1R)-2-hydroxy-2-methyl-1,3,3a,7a-tetrahydroinden-1-yl]benzamide is sourced from PubChem (CID 166705923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).