(4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C17H20Br2N4OS — CID 46637353

IUPAC(4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cc(Br)c(Br)s3)CC2)nc(C(C)C)n1
InChIInChI=1S/C17H20Br2N4OS/c1-10(2)16-20-11(3)8-14(21-16)22-4-6-23(7-5-22)17(24)13-9-12(18)15(19)25-13/h8-10H,4-7H2,1-3H3
InChIKeyJCHOHHPACBAUIF-UHFFFAOYSA-N
MW488.25 g/mol
LogP4.46
Rot. Bonds3

About (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 46637353) has the molecular formula C17H20Br2N4OS and a molecular weight of 488.25 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID46637353
Molecular FormulaC17H20Br2N4OS
Molecular Weight488.25 g/mol
Exact Mass485.97
IUPAC Name(4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cc(Br)c(Br)s3)CC2)nc(C(C)C)n1
InChIInChI=1S/C17H20Br2N4OS/c1-10(2)16-20-11(3)8-14(21-16)22-4-6-23(7-5-22)17(24)13-9-12(18)15(19)25-13/h8-10H,4-7H2,1-3H3
InChIKeyJCHOHHPACBAUIF-UHFFFAOYSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.25
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 56560419
[5-(4-chlorophenyl)thiophen-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46656164
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 154839242
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
(3-ethyl-1,2-oxazol-4-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 146107545
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
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[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41429722
(2-amino-4-methylpyrimidin-5-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 146098918
(4-amino-2-methylpyrimidin-5-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 146090926
(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 17404159
[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46656222
N-[(2S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 31669174

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 46637353) is (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3cc(Br)c(Br)s3)CC2)nc(C(C)C)n1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is JCHOHHPACBAUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N4OS/c1-10(2)16-20-11(3)8-14(21-16)22-4-6-23(7-5-22)17(24)13-9-12(18)15(19)25-13/h8-10H,4-7H2,1-3H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 488.25 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46637353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).