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

C28H35FN4O3 — CID 166707665

IUPAC3-[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
SMILESCCC1(CC)CC(=O)N(C(CCOC)c2cccc(C(=O)N[C@H]3CCc4ccc(F)cc43)c2)C(N)=N1
InChIInChI=1S/C28H35FN4O3/c1-4-28(5-2)17-25(34)33(27(30)32-28)24(13-14-36-3)19-7-6-8-20(15-19)26(35)31-23-12-10-18-9-11-21(29)16-22(18)23/h6-9,11,15-16,23-24H,4-5,10,12-14,17H2,1-3H3,(H2,30,32)(H,31,35)/t23-,24?/m0/s1
InChIKeyMCNLSAMUWQWALM-UXMRNZNESA-N
MW494.61 g/mol
LogP4.43
Rot. Bonds9

About 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

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 (PubChem CID 166707665) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166707665
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name3-[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
SMILESCCC1(CC)CC(=O)N(C(CCOC)c2cccc(C(=O)N[C@H]3CCc4ccc(F)cc43)c2)C(N)=N1
InChIInChI=1S/C28H35FN4O3/c1-4-28(5-2)17-25(34)33(27(30)32-28)24(13-14-36-3)19-7-6-8-20(15-19)26(35)31-23-12-10-18-9-11-21(29)16-22(18)23/h6-9,11,15-16,23-24H,4-5,10,12-14,17H2,1-3H3,(H2,30,32)(H,31,35)/t23-,24?/m0/s1
InChIKeyMCNLSAMUWQWALM-UXMRNZNESA-N
XLogP4.43
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)CC(=O)N(C(CCOC)c2cccc(C(=O)N[C@H]3CCc4ccc(F)cc43)c2)C(N)=N1.
What is the InChIKey of 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?
The InChIKey is MCNLSAMUWQWALM-UXMRNZNESA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-4-28(5-2)17-25(34)33(27(30)32-28)24(13-14-36-3)19-7-6-8-20(15-19)26(35)31-23-12-10-18-9-11-21(29)16-22(18)23/h6-9,11,15-16,23-24H,4-5,10,12-14,17H2,1-3H3,(H2,30,32)(H,31,35)/t23-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.61 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166707665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).