2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

C13H21N3O4 — CID 136964594

IUPAC2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCCOC(CC)(CC)c1nc(N)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H21N3O4/c1-4-13(5-2,20-6-3)12-15-10(14)8(7-9(17)18)11(19)16-12/h4-7H2,1-3H3,(H,17,18)(H3,14,15,16,19)
InChIKeyDZJGTQNVEKRDNO-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.03
Rot. Bonds7

About 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136964594) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID136964594
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCCOC(CC)(CC)c1nc(N)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H21N3O4/c1-4-13(5-2,20-6-3)12-15-10(14)8(7-9(17)18)11(19)16-12/h4-7H2,1-3H3,(H,17,18)(H3,14,15,16,19)
InChIKeyDZJGTQNVEKRDNO-UHFFFAOYSA-N
XLogP1.03
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-amino-2-(1-ethoxy-2-methylpropyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136965149
2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775145
2-[4-amino-2-(2,2-dimethylcyclopropyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136889966
5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one
CID 136963927
2-(3-ethoxypentan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941505
4-amino-2-(3-methoxypentan-3-yl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 136960473
2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 116744488
2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136964595
5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one
CID 136963664
2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 155776253
2-(2,4-diamino-6-methylpyrimidin-5-yl)acetic acid
CID 45071760
2-(1-methoxy-2,4-dioxopyrimidin-5-yl)acetic acid
CID 150287852

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 136964594) is 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is CCOC(CC)(CC)c1nc(N)c(CC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is DZJGTQNVEKRDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-13(5-2,20-6-3)12-15-10(14)8(7-9(17)18)11(19)16-12/h4-7H2,1-3H3,(H,17,18)(H3,14,15,16,19).
What are the key properties of 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136964594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).