methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate

C14H22N4O3 — CID 66286332

IUPACmethyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N2CCN(CC(C)(C)O)CC2)n1
InChIInChI=1S/C14H22N4O3/c1-14(2,20)10-17-6-8-18(9-7-17)11-4-5-15-12(16-11)13(19)21-3/h4-5,20H,6-10H2,1-3H3
InChIKeyUSSAUXDFKZWTNE-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.16
Rot. Bonds4

About methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate

methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate (PubChem CID 66286332) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
PubChem CID66286332
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Namemethyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N2CCN(CC(C)(C)O)CC2)n1
InChIInChI=1S/C14H22N4O3/c1-14(2,20)10-17-6-8-18(9-7-17)11-4-5-15-12(16-11)13(19)21-3/h4-5,20H,6-10H2,1-3H3
InChIKeyUSSAUXDFKZWTNE-UHFFFAOYSA-N
XLogP0.16
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate (CID 66286332) is methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate is COC(=O)c1nccc(N2CCN(CC(C)(C)O)CC2)n1.
What is the InChIKey of methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate?
The InChIKey is USSAUXDFKZWTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(2,20)10-17-6-8-18(9-7-17)11-4-5-15-12(16-11)13(19)21-3/h4-5,20H,6-10H2,1-3H3.
What are the key properties of methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate?
methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 66286332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).