1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione

C23H36N4O8 — CID 160562430

IUPAC1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCC(CO)CO)c(=O)[nH]c1=O.Cc1cn(CCC2COC(C)(C)OC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O4.C10H16N2O4/c1-9-6-15(12(17)14-11(9)16)5-4-10-7-18-13(2,3)19-8-10;1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h6,10H,4-5,7-8H2,1-3H3,(H,14,16,17);4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,16)
InChIKeyQZMKBGKTFLHPNC-UHFFFAOYSA-N
MW496.56 g/mol
LogP-0.53
Rot. Bonds8

About 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione

1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 160562430) has the molecular formula C23H36N4O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione
PubChem CID160562430
Molecular FormulaC23H36N4O8
Molecular Weight496.56 g/mol
Exact Mass496.25
IUPAC Name1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCC(CO)CO)c(=O)[nH]c1=O.Cc1cn(CCC2COC(C)(C)OC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O4.C10H16N2O4/c1-9-6-15(12(17)14-11(9)16)5-4-10-7-18-13(2,3)19-8-10;1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h6,10H,4-5,7-8H2,1-3H3,(H,14,16,17);4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,16)
InChIKeyQZMKBGKTFLHPNC-UHFFFAOYSA-N
XLogP-0.53
TPSA168.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 712759
1-[[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 102310039
1-[3-(1-hydroxycyclopropyl)propyl]-5-methylpyrimidine-2,4-dione
CID 10585230
N-methyl-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxoazetidin-1-yl)butanamide
CID 10851315
1-[[(2R,3R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10850752
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
5-methyl-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 20727875
2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate
CID 151243454
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
CID 501412
[2-methoxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl] 2-aminoacetate
CID 153342480
1-[2-[[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]oxy]ethyl]-5-methylpyrimidine-2,4-dione
CID 3013164
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione (CID 160562430) is 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCC(CO)CO)c(=O)[nH]c1=O.Cc1cn(CCC2COC(C)(C)OC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QZMKBGKTFLHPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4.C10H16N2O4/c1-9-6-15(12(17)14-11(9)16)5-4-10-7-18-13(2,3)19-8-10;1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h6,10H,4-5,7-8H2,1-3H3,(H,14,16,17);4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,16).
What are the key properties of 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 496.56 g/mol, XLogP of -0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl]-5-methylpyrimidine-2,4-dione;1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 160562430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).