methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate

C21H32N4O3 — CID 138048985

IUPACmethyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N2CCC(C3(NC(=O)CC(C)C(C)C)CC3)CC2)n1
InChIInChI=1S/C21H32N4O3/c1-14(2)15(3)13-18(26)24-21(8-9-21)16-6-11-25(12-7-16)17-5-10-22-19(23-17)20(27)28-4/h5,10,14-16H,6-9,11-13H2,1-4H3,(H,24,26)
InChIKeyJMRXTCUNEADXII-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.81
Rot. Bonds7

About methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate

methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate (PubChem CID 138048985) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate
PubChem CID138048985
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Namemethyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N2CCC(C3(NC(=O)CC(C)C(C)C)CC3)CC2)n1
InChIInChI=1S/C21H32N4O3/c1-14(2)15(3)13-18(26)24-21(8-9-21)16-6-11-25(12-7-16)17-5-10-22-19(23-17)20(27)28-4/h5,10,14-16H,6-9,11-13H2,1-4H3,(H,24,26)
InChIKeyJMRXTCUNEADXII-UHFFFAOYSA-N
XLogP2.81
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 115307635
methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
1-(2-methoxycarbonylpyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983174
2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 66287002
methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66286332
3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 66288610
1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 66290681
methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66287130
methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate
CID 82993874
methyl 4-[2-(2-aminoethyl)piperidin-1-yl]pyrimidine-2-carboxylate
CID 66287123
methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729
1-(2-methoxycarbonylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 66284509

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate (CID 138048985) is methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate is COC(=O)c1nccc(N2CCC(C3(NC(=O)CC(C)C(C)C)CC3)CC2)n1.
What is the InChIKey of methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate?
The InChIKey is JMRXTCUNEADXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-14(2)15(3)13-18(26)24-21(8-9-21)16-6-11-25(12-7-16)17-5-10-22-19(23-17)20(27)28-4/h5,10,14-16H,6-9,11-13H2,1-4H3,(H,24,26).
What are the key properties of methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate?
methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-(3,4-dimethylpentanoylamino)cyclopropyl]piperidin-1-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 138048985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).