5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

C12H18N4O3 — CID 62087774

IUPAC5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NC(C)(C)C(N)=O)c(C(=O)O)n1
InChIInChI=1S/C12H18N4O3/c1-6(2)9-14-5-7(8(15-9)10(17)18)16-12(3,4)11(13)19/h5-6,16H,1-4H3,(H2,13,19)(H,17,18)
InChIKeyVXIOEKJOYYQNMZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.97
Rot. Bonds5

About 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62087774) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62087774
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NC(C)(C)C(N)=O)c(C(=O)O)n1
InChIInChI=1S/C12H18N4O3/c1-6(2)9-14-5-7(8(15-9)10(17)18)16-12(3,4)11(13)19/h5-6,16H,1-4H3,(H2,13,19)(H,17,18)
InChIKeyVXIOEKJOYYQNMZ-UHFFFAOYSA-N
XLogP0.97
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62087774) is 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(NC(C)(C)C(N)=O)c(C(=O)O)n1.
What is the InChIKey of 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is VXIOEKJOYYQNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-6(2)9-14-5-7(8(15-9)10(17)18)16-12(3,4)11(13)19/h5-6,16H,1-4H3,(H2,13,19)(H,17,18).
What are the key properties of 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62087774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).