N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide

C23H38N4O7 — CID 142536936

IUPACN-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccn(C2CCC(OC3OC(C)C(N(C)C)C(O)C3O)C(C)O2)c(=O)n1
InChIInChI=1S/C23H38N4O7/c1-12(2)11-17(28)24-16-9-10-27(23(31)25-16)18-8-7-15(13(3)32-18)34-22-21(30)20(29)19(26(5)6)14(4)33-22/h9-10,12-15,18-22,29-30H,7-8,11H2,1-6H3,(H,24,25,28,31)
InChIKeyDMEMBBKVNVGURU-UHFFFAOYSA-N
MW482.58 g/mol
LogP0.71
Rot. Bonds7

About N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide

N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide (PubChem CID 142536936) has the molecular formula C23H38N4O7 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
PubChem CID142536936
Molecular FormulaC23H38N4O7
Molecular Weight482.58 g/mol
Exact Mass482.27
IUPAC NameN-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccn(C2CCC(OC3OC(C)C(N(C)C)C(O)C3O)C(C)O2)c(=O)n1
InChIInChI=1S/C23H38N4O7/c1-12(2)11-17(28)24-16-9-10-27(23(31)25-16)18-8-7-15(13(3)32-18)34-22-21(30)20(29)19(26(5)6)14(4)33-22/h9-10,12-15,18-22,29-30H,7-8,11H2,1-6H3,(H,24,25,28,31)
InChIKeyDMEMBBKVNVGURU-UHFFFAOYSA-N
XLogP0.71
TPSA135.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10481692
N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 162940499
1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-4-[4-(hydroxymethyl)-2,2,3-trimethyl-5-oxoimidazolidin-1-yl]pyrimidin-2-one
CID 175460088
N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-2-phenylacetamide
CID 162814098
carbon dioxide;N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide;N-[1-[(2R,3R,5S)-3-hydroxy-5-(methoxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide;N-[1-[(2R,3R,5R)-4-hydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide;methane;N-[1-[(2R,3R,5S)-5-(methoxymethyl)-3,4-dimethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide;2-methylpropane
CID 163774836
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 170902823
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol
CID 156825372
(2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid
CID 58196153
[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate
CID 20742980
[(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 53382096

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide?
The IUPAC name of N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide (CID 142536936) is N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide.
What is the SMILES notation for N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide?
The canonical SMILES for N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccn(C2CCC(OC3OC(C)C(N(C)C)C(O)C3O)C(C)O2)c(=O)n1.
What is the InChIKey of N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide?
The InChIKey is DMEMBBKVNVGURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O7/c1-12(2)11-17(28)24-16-9-10-27(23(31)25-16)18-8-7-15(13(3)32-18)34-22-21(30)20(29)19(26(5)6)14(4)33-22/h9-10,12-15,18-22,29-30H,7-8,11H2,1-6H3,(H,24,25,28,31).
What are the key properties of N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide?
N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide has a molecular weight of 482.58 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide is sourced from PubChem (CID 142536936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).