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

C28H36N4O3 — CID 166705828

IUPAC3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESCCC[C@H](c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1)N1C(=O)CC(CC)(CC)N=C1N
InChIInChI=1S/C28H36N4O3/c1-4-10-23(32-25(33)18-28(5-2,6-3)31-27(32)29)19-11-9-12-20(17-19)26(34)30-22-15-16-35-24-14-8-7-13-21(22)24/h7-9,11-14,17,22-23H,4-6,10,15-16,18H2,1-3H3,(H2,29,31)(H,30,34)/t22-,23+/m0/s1
InChIKeyVRULKACKCWLXKD-XZOQPEGZSA-N
MW476.62 g/mol
LogP4.89
Rot. Bonds8

About 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

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 (PubChem CID 166705828) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
PubChem CID166705828
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESCCC[C@H](c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1)N1C(=O)CC(CC)(CC)N=C1N
InChIInChI=1S/C28H36N4O3/c1-4-10-23(32-25(33)18-28(5-2,6-3)31-27(32)29)19-11-9-12-20(17-19)26(34)30-22-15-16-35-24-14-8-7-13-21(22)24/h7-9,11-14,17,22-23H,4-6,10,15-16,18H2,1-3H3,(H2,29,31)(H,30,34)/t22-,23+/m0/s1
InChIKeyVRULKACKCWLXKD-XZOQPEGZSA-N
XLogP4.89
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(4S)-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)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide (CID 166705828) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](c1cccc(C(=O)N[C@H]2CCOc3ccccc32)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-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide?
The InChIKey is VRULKACKCWLXKD-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-4-10-23(32-25(33)18-28(5-2,6-3)31-27(32)29)19-11-9-12-20(17-19)26(34)30-22-15-16-35-24-14-8-7-13-21(22)24/h7-9,11-14,17,22-23H,4-6,10,15-16,18H2,1-3H3,(H2,29,31)(H,30,34)/t22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.62 g/mol, XLogP of 4.89, 8 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)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 166705828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).