2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid

C13H21N3O3 — CID 114093632

IUPAC2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC(C)(O)CC(C)C)ncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-8(2)5-13(4,19)7-15-12-14-6-10(11(17)18)9(3)16-12/h6,8,19H,5,7H2,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyDOFATUCWWNZGEL-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.69
Rot. Bonds6

About 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid

2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 114093632) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID114093632
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC(C)(O)CC(C)C)ncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-8(2)5-13(4,19)7-15-12-14-6-10(11(17)18)9(3)16-12/h6,8,19H,5,7H2,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyDOFATUCWWNZGEL-UHFFFAOYSA-N
XLogP1.69
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid (CID 114093632) is 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(NCC(C)(O)CC(C)C)ncc1C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is DOFATUCWWNZGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(2)5-13(4,19)7-15-12-14-6-10(11(17)18)9(3)16-12/h6,8,19H,5,7H2,1-4H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid?
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 114093632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).