cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C18H23N5O — CID 122342403

IUPACcyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)C3CCC3)CC2)cc(-n2cccc2)n1
InChIInChI=1S/C18H23N5O/c1-14-19-16(21-7-2-3-8-21)13-17(20-14)22-9-11-23(12-10-22)18(24)15-5-4-6-15/h2-3,7-8,13,15H,4-6,9-12H2,1H3
InChIKeyAXTHEMFTUOUALQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.02
Rot. Bonds3

About cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122342403) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122342403
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Namecyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)C3CCC3)CC2)cc(-n2cccc2)n1
InChIInChI=1S/C18H23N5O/c1-14-19-16(21-7-2-3-8-21)13-17(20-14)22-9-11-23(12-10-22)18(24)15-5-4-6-15/h2-3,7-8,13,15H,4-6,9-12H2,1H3
InChIKeyAXTHEMFTUOUALQ-UHFFFAOYSA-N
XLogP2.02
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122342201
cyclopropyl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 71800031
cyclohexyl-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 56920979
N-(4-methylphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122342274
1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122342387
cyclopropyl-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351619
(4-methoxyphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342217
(4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342214
indolizin-2-yl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342479
cyclopentyl-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50944669
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 122341099
(E)-3-(2-chlorophenyl)-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122342356

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122342403) is cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)C3CCC3)CC2)cc(-n2cccc2)n1.
What is the InChIKey of cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is AXTHEMFTUOUALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14-19-16(21-7-2-3-8-21)13-17(20-14)22-9-11-23(12-10-22)18(24)15-5-4-6-15/h2-3,7-8,13,15H,4-6,9-12H2,1H3.
What are the key properties of cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 325.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122342403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).