methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate

C12H19N3O3 — CID 114214651

IUPACmethyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1N(C)CCC(C)O
InChIInChI=1S/C12H19N3O3/c1-8(16)5-6-15(3)11-10(12(17)18-4)7-13-9(2)14-11/h7-8,16H,5-6H2,1-4H3
InChIKeyVTRZKJQEAGXBHQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.78
Rot. Bonds5

About methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate

methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate (PubChem CID 114214651) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate
PubChem CID114214651
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1N(C)CCC(C)O
InChIInChI=1S/C12H19N3O3/c1-8(16)5-6-15(3)11-10(12(17)18-4)7-13-9(2)14-11/h7-8,16H,5-6H2,1-4H3
InChIKeyVTRZKJQEAGXBHQ-UHFFFAOYSA-N
XLogP0.78
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-2-[3-hydroxybutyl(methyl)amino]pyridine-3-carboxylate
CID 114047407
methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214600
methyl 4-[cyclopentyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214096
methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214253
4-[(3,6-dimethylpyrazin-2-yl)-methylamino]butan-2-ol
CID 104695546
4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid
CID 115148828
4-[2-(2-hydroxyethoxy)ethyl-methylamino]-2-methylpyrimidine-5-carboxylic acid
CID 114243147
methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214772
methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214345
ethyl 2-methyl-4-[methyl(methylsulfonyl)amino]pyrimidine-5-carboxylate
CID 67099878
methyl 3-amino-2-[methyl(2-propan-2-yloxyethyl)amino]pyridine-4-carboxylate
CID 81062020
4-[methyl-(3-propan-2-yloxypyrazin-2-yl)amino]butan-2-ol
CID 133455026

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate (CID 114214651) is methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate is COC(=O)c1cnc(C)nc1N(C)CCC(C)O.
What is the InChIKey of methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate?
The InChIKey is VTRZKJQEAGXBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(16)5-6-15(3)11-10(12(17)18-4)7-13-9(2)14-11/h7-8,16H,5-6H2,1-4H3.
What are the key properties of methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate?
methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 114214651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).