4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine

C17H20F2N4O3S — CID 122332439

IUPAC4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)nc(C)n1
InChIInChI=1S/C17H20F2N4O3S/c1-12-20-16(10-17(21-12)26-2)22-5-7-23(8-6-22)27(24,25)11-13-9-14(18)3-4-15(13)19/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyRRYWKSVTPUDBNS-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.72
Rot. Bonds5

About 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine

4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine (PubChem CID 122332439) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine
PubChem CID122332439
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)nc(C)n1
InChIInChI=1S/C17H20F2N4O3S/c1-12-20-16(10-17(21-12)26-2)22-5-7-23(8-6-22)27(24,25)11-13-9-14(18)3-4-15(13)19/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyRRYWKSVTPUDBNS-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333171
6-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 122334206
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122346744
3-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyridazine
CID 122341720
6-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122349652
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
2-(2-fluorophenyl)-1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122332331
4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340585
1-[(2,4-difluorophenyl)methylsulfonyl]-4-(2-methoxyphenyl)piperazine
CID 71905539
N-ethyl-6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methylpyrimidin-4-amine
CID 122351832
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 121035192

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine?
The IUPAC name of 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine (CID 122332439) is 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine.
What is the SMILES notation for 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine?
The canonical SMILES for 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine is COc1cc(N2CCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)nc(C)n1.
What is the InChIKey of 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine?
The InChIKey is RRYWKSVTPUDBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-12-20-16(10-17(21-12)26-2)22-5-7-23(8-6-22)27(24,25)11-13-9-14(18)3-4-15(13)19/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine?
4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine has a molecular weight of 398.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine is sourced from PubChem (CID 122332439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).