[4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C18H22N4O2S — CID 91770991

IUPAC[4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1nc(C2CC(O)C2)cc(N2CCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C18H22N4O2S/c1-12-19-15(13-9-14(23)10-13)11-17(20-12)21-4-6-22(7-5-21)18(24)16-3-2-8-25-16/h2-3,8,11,13-14,23H,4-7,9-10H2,1H3
InChIKeyLEDLMSZCQZENFP-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.05
Rot. Bonds3

About [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 91770991) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID91770991
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name[4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1nc(C2CC(O)C2)cc(N2CCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C18H22N4O2S/c1-12-19-15(13-9-14(23)10-13)11-17(20-12)21-4-6-22(7-5-21)18(24)16-3-2-8-25-16/h2-3,8,11,13-14,23H,4-7,9-10H2,1H3
InChIKeyLEDLMSZCQZENFP-UHFFFAOYSA-N
XLogP2.05
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 122340190
[4-(2-methyl-6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42473390
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 56700437
[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42110651
3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
CID 91786040
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7292425
(4-quinolin-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 108741624
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 122341007
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 122340982
[(3S)-3-[2-methyl-6-(1-methylimidazol-2-yl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 124964692

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 91770991) is [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1nc(C2CC(O)C2)cc(N2CCN(C(=O)c3cccs3)CC2)n1.
What is the InChIKey of [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is LEDLMSZCQZENFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12-19-15(13-9-14(23)10-13)11-17(20-12)21-4-6-22(7-5-21)18(24)16-3-2-8-25-16/h2-3,8,11,13-14,23H,4-7,9-10H2,1H3.
What are the key properties of [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 358.47 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 91770991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).