5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H23N3O3 — CID 106148759

IUPAC5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCC(C)(C)CCO)c(C(=O)O)n1
InChIInChI=1S/C14H23N3O3/c1-9(2)12-15-7-10(11(17-12)13(19)20)16-8-14(3,4)5-6-18/h7,9,16,18H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyRHUNXPGACHWEGT-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.12
Rot. Bonds7

About 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 106148759) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID106148759
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCC(C)(C)CCO)c(C(=O)O)n1
InChIInChI=1S/C14H23N3O3/c1-9(2)12-15-7-10(11(17-12)13(19)20)16-8-14(3,4)5-6-18/h7,9,16,18H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyRHUNXPGACHWEGT-UHFFFAOYSA-N
XLogP2.12
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 106148759) is 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(NCC(C)(C)CCO)c(C(=O)O)n1.
What is the InChIKey of 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is RHUNXPGACHWEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(2)12-15-7-10(11(17-12)13(19)20)16-8-14(3,4)5-6-18/h7,9,16,18H,5-6,8H2,1-4H3,(H,19,20).
What are the key properties of 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 106148759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).