methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate

C12H19N3O3 — CID 114149569

IUPACmethyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC(C)(C)CCO)n1
InChIInChI=1S/C12H19N3O3/c1-12(2,5-7-16)8-14-9-4-6-13-10(15-9)11(17)18-3/h4,6,16H,5,7-8H2,1-3H3,(H,13,14,15)
InChIKeyFASQNFMLYSPYMF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.08
Rot. Bonds6

About methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate

methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate (PubChem CID 114149569) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
PubChem CID114149569
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC(C)(C)CCO)n1
InChIInChI=1S/C12H19N3O3/c1-12(2,5-7-16)8-14-9-4-6-13-10(15-9)11(17)18-3/h4,6,16H,5,7-8H2,1-3H3,(H,13,14,15)
InChIKeyFASQNFMLYSPYMF-UHFFFAOYSA-N
XLogP1.08
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate
CID 106254630
3,3-dimethyl-4-[[2-(methylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 106149831
methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 79792394
2-[(4-hydroxy-2,2-dimethylbutyl)amino]pyridine-4-carboxylic acid
CID 106148732
methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
CID 116644639
2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324453
methyl 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyrimidine-2-carboxylate
CID 66284658
methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate
CID 83114374
methyl 4-(2,2-dicyclopropylethylamino)pyrimidine-2-carboxylate
CID 66285080
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 81066836
methyl 4-(1H-pyrazol-5-ylmethylamino)pyrimidine-2-carboxylate
CID 66286447

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate (CID 114149569) is methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCC(C)(C)CCO)n1.
What is the InChIKey of methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate?
The InChIKey is FASQNFMLYSPYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,5-7-16)8-14-9-4-6-13-10(15-9)11(17)18-3/h4,6,16H,5,7-8H2,1-3H3,(H,13,14,15).
What are the key properties of methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate?
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate is sourced from PubChem (CID 114149569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).