4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid

C13H21N3O3 — CID 106003890

IUPAC4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid
SMILESCc1nc(NCCCCOC(C)C)ncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9(2)19-7-5-4-6-14-13-15-8-11(12(17)18)10(3)16-13/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyBPFYBSMWRRVCGJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.10
Rot. Bonds8

About 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid

4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid (PubChem CID 106003890) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid
PubChem CID106003890
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid
SMILESCc1nc(NCCCCOC(C)C)ncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9(2)19-7-5-4-6-14-13-15-8-11(12(17)18)10(3)16-13/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyBPFYBSMWRRVCGJ-UHFFFAOYSA-N
XLogP2.10
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003848
5-iodo-N-(4-propan-2-yloxybutyl)pyrimidin-2-amine
CID 104844363
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 114093632
4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
CID 114518096
5-fluoro-2-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003891
2-(2-cyclohexyloxyethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181617
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
CID 114136276
4-methyl-2-(3-morpholin-4-ylpropylamino)pyrimidine-5-carboxylic acid
CID 83182094
2-[2-(dimethylcarbamoylamino)ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83184782
N-(4-propan-2-yloxybutyl)quinazolin-2-amine
CID 106012372
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181383

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid (CID 106003890) is 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid is Cc1nc(NCCCCOC(C)C)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid?
The InChIKey is BPFYBSMWRRVCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)19-7-5-4-6-14-13-15-8-11(12(17)18)10(3)16-13/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid?
4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-propan-2-yloxybutylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106003890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).