5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid

C12H18N4O4 — CID 106237962

IUPAC5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCCOCC(N)=O)c(C(=O)O)n1
InChIInChI=1S/C12H18N4O4/c1-7(2)11-15-5-8(10(16-11)12(18)19)14-3-4-20-6-9(13)17/h5,7,14H,3-4,6H2,1-2H3,(H2,13,17)(H,18,19)
InChIKeyKKXZQSVPJQVVFF-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.21
Rot. Bonds8

About 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid

5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 106237962) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID106237962
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCCOCC(N)=O)c(C(=O)O)n1
InChIInChI=1S/C12H18N4O4/c1-7(2)11-15-5-8(10(16-11)12(18)19)14-3-4-20-6-9(13)17/h5,7,14H,3-4,6H2,1-2H3,(H2,13,17)(H,18,19)
InChIKeyKKXZQSVPJQVVFF-UHFFFAOYSA-N
XLogP0.21
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxyethylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62487298
5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086122
5-(2-acetamidoethylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086858
5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 107853418
5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62087587
2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid
CID 62085951
5-(ethylamino)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62167379
N-butan-2-yl-2-propan-2-yl-5-(propylamino)pyrimidine-4-carboxamide
CID 62173236
5-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62088124
2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid
CID 63825023
5-[(3-methylcyclopentyl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 107413670
5-[2-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62088661

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 106237962) is 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(NCCOCC(N)=O)c(C(=O)O)n1.
What is the InChIKey of 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is KKXZQSVPJQVVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-7(2)11-15-5-8(10(16-11)12(18)19)14-3-4-20-6-9(13)17/h5,7,14H,3-4,6H2,1-2H3,(H2,13,17)(H,18,19).
What are the key properties of 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-amino-2-oxoethoxy)ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 106237962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).