[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

C19H29N3O6 — CID 3569985

IUPAC[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Nc1ccn(C2CC(O)C(COC(=O)C(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C19H29N3O6/c1-18(2,3)15(24)20-13-7-8-22(17(26)21-13)14-9-11(23)12(28-14)10-27-16(25)19(4,5)6/h7-8,11-12,14,23H,9-10H2,1-6H3,(H,20,21,24,26)
InChIKeyFNKDHUIDPNJEMY-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.47
Rot. Bonds4

About [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 3569985) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID3569985
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Nc1ccn(C2CC(O)C(COC(=O)C(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C19H29N3O6/c1-18(2,3)15(24)20-13-7-8-22(17(26)21-13)14-9-11(23)12(28-14)10-27-16(25)19(4,5)6/h7-8,11-12,14,23H,9-10H2,1-6H3,(H,20,21,24,26)
InChIKeyFNKDHUIDPNJEMY-UHFFFAOYSA-N
XLogP1.47
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate
CID 10429030
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 142604179
2-trimethylsilylethyl N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102072040
[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 10473575
N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 66793669
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
CID 15375899
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 3569985) is [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)Nc1ccn(C2CC(O)C(COC(=O)C(C)(C)C)O2)c(=O)n1.
What is the InChIKey of [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FNKDHUIDPNJEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-18(2,3)15(24)20-13-7-8-22(17(26)21-13)14-9-11(23)12(28-14)10-27-16(25)19(4,5)6/h7-8,11-12,14,23H,9-10H2,1-6H3,(H,20,21,24,26).
What are the key properties of [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 395.46 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 3569985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).