methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate

C13H21N3O3 — CID 106012538

IUPACmethyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCCCOC(C)C)n1
InChIInChI=1S/C13H21N3O3/c1-10(2)19-9-5-4-7-14-11-6-8-15-12(16-11)13(17)18-3/h6,8,10H,4-5,7,9H2,1-3H3,(H,14,15,16)
InChIKeyCBIZMJQXSYJMEE-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.88
Rot. Bonds8

About methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate

methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate (PubChem CID 106012538) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
PubChem CID106012538
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCCCOC(C)C)n1
InChIInChI=1S/C13H21N3O3/c1-10(2)19-9-5-4-7-14-11-6-8-15-12(16-11)13(17)18-3/h6,8,10H,4-5,7,9H2,1-3H3,(H,14,15,16)
InChIKeyCBIZMJQXSYJMEE-UHFFFAOYSA-N
XLogP1.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
2-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
CID 106003867
methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
CID 116644639
methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
CID 66286042
methyl 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyrimidine-2-carboxylate
CID 66284658
methyl 4-(2,2-dicyclopropylethylamino)pyrimidine-2-carboxylate
CID 66285080
methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate
CID 83114374
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 81066836
methyl 4-(butan-2-ylamino)pyrimidine-2-carboxylate
CID 66287417
6-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003848
methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
CID 113412962
methyl 4-(2-ethylhexylamino)pyrimidine-2-carboxylate
CID 107816442

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate (CID 106012538) is methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate is COC(=O)c1nccc(NCCCCOC(C)C)n1.
What is the InChIKey of methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate?
The InChIKey is CBIZMJQXSYJMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(2)19-9-5-4-7-14-11-6-8-15-12(16-11)13(17)18-3/h6,8,10H,4-5,7,9H2,1-3H3,(H,14,15,16).
What are the key properties of methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate?
methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 106012538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).