[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

C21H21ClN4O2S — CID 78844700

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H21ClN4O2S/c1-14-18(20(29-2)24-19(23-14)17-8-5-13-28-17)21(27)26-11-9-25(10-12-26)16-7-4-3-6-15(16)22/h3-8,13H,9-12H2,1-2H3
InChIKeyWWJOLGTVPRBQMS-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.38
Rot. Bonds4

About [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (PubChem CID 78844700) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
PubChem CID78844700
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H21ClN4O2S/c1-14-18(20(29-2)24-19(23-14)17-8-5-13-28-17)21(27)26-11-9-25(10-12-26)16-7-4-3-6-15(16)22/h3-8,13H,9-12H2,1-2H3
InChIKeyWWJOLGTVPRBQMS-UHFFFAOYSA-N
XLogP4.38
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55807755
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55549936
[4-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55589691
3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 78844850
[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 99813417
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55550722
2-(furan-2-yl)-4-methyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-6-methylsulfanylpyrimidine-5-carboxamide
CID 78844948
N-[4-(cyclopropanecarbonylamino)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 55530701
(2-fluorophenyl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30756870
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylethanone
CID 24585532
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide
CID 56530071
[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6468388

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (CID 78844700) is [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is CSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The InChIKey is WWJOLGTVPRBQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-14-18(20(29-2)24-19(23-14)17-8-5-13-28-17)21(27)26-11-9-25(10-12-26)16-7-4-3-6-15(16)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone has a molecular weight of 428.95 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is sourced from PubChem (CID 78844700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).