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

C27H34N4O3 — CID 166705585

IUPAC3-[(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
SMILESCCC1(CC)CC(=O)N([C@H](C)c2cccc(C(=O)N[C@@H]3c4ccccc4OC[C@@H]3C)c2)C(N)=N1
InChIInChI=1S/C27H34N4O3/c1-5-27(6-2)15-23(32)31(26(28)30-27)18(4)19-10-9-11-20(14-19)25(33)29-24-17(3)16-34-22-13-8-7-12-21(22)24/h7-14,17-18,24H,5-6,15-16H2,1-4H3,(H2,28,30)(H,29,33)/t17-,18+,24-/m0/s1
InChIKeyOFCKWDVFYVVYFV-RHGYRFJNSA-N
MW462.59 g/mol
LogP4.35
Rot. Bonds6

About 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

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 (PubChem CID 166705585) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID166705585
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name3-[(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
SMILESCCC1(CC)CC(=O)N([C@H](C)c2cccc(C(=O)N[C@@H]3c4ccccc4OC[C@@H]3C)c2)C(N)=N1
InChIInChI=1S/C27H34N4O3/c1-5-27(6-2)15-23(32)31(26(28)30-27)18(4)19-10-9-11-20(14-19)25(33)29-24-17(3)16-34-22-13-8-7-12-21(22)24/h7-14,17-18,24H,5-6,15-16H2,1-4H3,(H2,28,30)(H,29,33)/t17-,18+,24-/m0/s1
InChIKeyOFCKWDVFYVVYFV-RHGYRFJNSA-N
XLogP4.35
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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-(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)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166705628
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)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 170264362
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-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705859
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-methylsulfanyl-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 163222172
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-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705626
2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-4-carboxamide
CID 166707503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)CC(=O)N([C@H](C)c2cccc(C(=O)N[C@@H]3c4ccccc4OC[C@@H]3C)c2)C(N)=N1.
What is the InChIKey of 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?
The InChIKey is OFCKWDVFYVVYFV-RHGYRFJNSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-27(6-2)15-23(32)31(26(28)30-27)18(4)19-10-9-11-20(14-19)25(33)29-24-17(3)16-34-22-13-8-7-12-21(22)24/h7-14,17-18,24H,5-6,15-16H2,1-4H3,(H2,28,30)(H,29,33)/t17-,18+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 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)ethyl]-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 166705585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).