2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

C12H17N3O4 — CID 60865248

IUPAC2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCCC(N)=O)c(C)c1CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-7-9(6-11(17)18)8(2)15(12(19)14-7)5-3-4-10(13)16/h3-6H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyWYKHZWXZFPWBST-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.25
Rot. Bonds6

About 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 60865248) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
PubChem CID60865248
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCCC(N)=O)c(C)c1CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-7-9(6-11(17)18)8(2)15(12(19)14-7)5-3-4-10(13)16/h3-6H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyWYKHZWXZFPWBST-UHFFFAOYSA-N
XLogP-0.25
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]acetic acid
CID 115521540
2-[4,6-Dimethyl-2-oxo-1-(5,5,5-trifluoropentyl)pyrimidin-5-yl]acetic acid
CID 115521542
2-(1,4,6-Trimethyl-2-oxopyrimidin-5-yl)acetic acid
CID 43112140
2-[1-(2-Amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145171
2-[1-(Cyclopropylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145172
2-[1-[2-(Dimethylamino)ethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145177
2-(4,6-Dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)acetic acid
CID 43145179
2-(1-Butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)acetic acid
CID 43145181
2-(4,6-Dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid
CID 43145184
2-(1-Butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)acetic acid
CID 43145192
2-(1-Ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)acetic acid
CID 43145199
2-(1-Cyclopropyl-4,6-dimethyl-2-oxopyrimidin-5-yl)acetic acid
CID 43145201

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (CID 60865248) is 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(CCCC(N)=O)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is WYKHZWXZFPWBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-9(6-11(17)18)8(2)15(12(19)14-7)5-3-4-10(13)16/h3-6H2,1-2H3,(H2,13,16)(H,17,18).
What are the key properties of 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 267.28 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 60865248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).