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

C27H34N4O4 — CID 170267641

IUPAC3-[(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
SMILESCCC[C@H](c1cccc(C(=O)NC2c3ccccc3OCC2O)c1)N1C(=O)CC(C)(CC)N=C1N
InChIInChI=1S/C27H34N4O4/c1-4-9-20(31-23(33)15-27(3,5-2)30-26(31)28)17-10-8-11-18(14-17)25(34)29-24-19-12-6-7-13-22(19)35-16-21(24)32/h6-8,10-14,20-21,24,32H,4-5,9,15-16H2,1-3H3,(H2,28,30)(H,29,34)/t20-,21?,24?,27?/m1/s1
InChIKeyMSSMLNAMHHRXEJ-WDKWIDOQSA-N
MW478.59 g/mol
LogP3.47
Rot. Bonds7

About 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

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 (PubChem CID 170267641) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID170267641
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name3-[(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
SMILESCCC[C@H](c1cccc(C(=O)NC2c3ccccc3OCC2O)c1)N1C(=O)CC(C)(CC)N=C1N
InChIInChI=1S/C27H34N4O4/c1-4-9-20(31-23(33)15-27(3,5-2)30-26(31)28)17-10-8-11-18(14-17)25(34)29-24-19-12-6-7-13-22(19)35-16-21(24)32/h6-8,10-14,20-21,24,32H,4-5,9,15-16H2,1-3H3,(H2,28,30)(H,29,34)/t20-,21?,24?,27?/m1/s1
InChIKeyMSSMLNAMHHRXEJ-WDKWIDOQSA-N
XLogP3.47
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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
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
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-[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
5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide
CID 166705946
3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705660
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-[(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
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](c1cccc(C(=O)NC2c3ccccc3OCC2O)c1)N1C(=O)CC(C)(CC)N=C1N.
What is the InChIKey of 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?
The InChIKey is MSSMLNAMHHRXEJ-WDKWIDOQSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-4-9-20(31-23(33)15-27(3,5-2)30-26(31)28)17-10-8-11-18(14-17)25(34)29-24-19-12-6-7-13-22(19)35-16-21(24)32/h6-8,10-14,20-21,24,32H,4-5,9,15-16H2,1-3H3,(H2,28,30)(H,29,34)/t20-,21?,24?,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170267641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).