2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

C14H21N3O4 — CID 115357140

IUPAC2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CC(=O)NC(C)(C)C)c(C)c1CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-8-10(6-12(19)20)9(2)17(13(21)15-8)7-11(18)16-14(3,4)5/h6-7H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyHLSDPMCRHATNTR-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.40
Rot. Bonds4

About 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 115357140) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
PubChem CID115357140
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CC(=O)NC(C)(C)C)c(C)c1CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-8-10(6-12(19)20)9(2)17(13(21)15-8)7-11(18)16-14(3,4)5/h6-7H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyHLSDPMCRHATNTR-UHFFFAOYSA-N
XLogP0.40
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,2-dimethylbutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 103463520
2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid
CID 54934750
2-[1-[3-(cyclopropylamino)-3-oxopropyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 79376564
2-[1-[2-(ethylsulfamoyl)ethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 106339700
2-[4,6-dimethyl-2-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrimidin-5-yl]acetic acid
CID 62992897
2-[1-(3-ethylpentan-3-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 65038994
2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid
CID 113471957
2-[1-(2-ethoxypropyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 113478079
2-[4,6-dimethyl-1-[(4-methylcyclohexyl)methyl]-2-oxopyrimidin-5-yl]acetic acid
CID 63243997
2-[4,6-dimethyl-1-(1,2-oxazol-5-ylmethyl)-2-oxopyrimidin-5-yl]acetic acid
CID 114186633
2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61410377
2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 81043399

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (CID 115357140) is 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(CC(=O)NC(C)(C)C)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is HLSDPMCRHATNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8-10(6-12(19)20)9(2)17(13(21)15-8)7-11(18)16-14(3,4)5/h6-7H2,1-5H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 115357140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).