methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate

C12H19N3O2 — CID 116865092

IUPACmethyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C(C)(C)C)nc1N(C)C
InChIInChI=1S/C12H19N3O2/c1-12(2,3)11-13-7-8(10(16)17-6)9(14-11)15(4)5/h7H,1-6H3
InChIKeyVQQCKDDVKVENBM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.63
Rot. Bonds2

About methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate

methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate (PubChem CID 116865092) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate
PubChem CID116865092
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Namemethyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C(C)(C)C)nc1N(C)C
InChIInChI=1S/C12H19N3O2/c1-12(2,3)11-13-7-8(10(16)17-6)9(14-11)15(4)5/h7H,1-6H3
InChIKeyVQQCKDDVKVENBM-UHFFFAOYSA-N
XLogP1.63
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
CID 167586917
methyl 4-(dimethylamino)-2-pyridin-4-ylpyrimidine-5-carboxylate
CID 116865102
methyl 2-tert-butylpyrimidine-5-carboxylate
CID 11446870
1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone
CID 62771539
methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214651
methyl 2-[[[2-(dimethylamino)-3-pyridinyl]amino]methyl]benzoate
CID 43784170
methyl 4-amino-2-(2,2-dimethylpropyl)pyrimidine-5-carboxylate
CID 116646618
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
methyl 5-tert-butyl-1,2-oxazole-4-carboxylate
CID 21039678
prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
CID 59517613
4-(dimethylamino)-2-phenyl-N-propan-2-ylpyrimidine-5-carboxamide
CID 42670143

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate (CID 116865092) is methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate is COC(=O)c1cnc(C(C)(C)C)nc1N(C)C.
What is the InChIKey of methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate?
The InChIKey is VQQCKDDVKVENBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)11-13-7-8(10(16)17-6)9(14-11)15(4)5/h7H,1-6H3.
What are the key properties of methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate?
methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 116865092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).