5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine

C21H29FN4O2S — CID 130304953

IUPAC5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine
SMILESCCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C
InChIInChI=1S/C21H29FN4O2S/c1-6-16-12-23-21(24-15(16)4)26-10-9-25(13-19(26)14(2)3)17-7-8-18(22)20(11-17)29(5,27)28/h7-8,11-12,14,19H,6,9-10,13H2,1-5H3/t19-/m0/s1
InChIKeyCQNSEJOEOWWZHN-IBGZPJMESA-N
MW420.55 g/mol
LogP3.24
Rot. Bonds5

About 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine

5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine (PubChem CID 130304953) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine
PubChem CID130304953
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC Name5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine
SMILESCCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C
InChIInChI=1S/C21H29FN4O2S/c1-6-16-12-23-21(24-15(16)4)26-10-9-25(13-19(26)14(2)3)17-7-8-18(22)20(11-17)29(5,27)28/h7-8,11-12,14,19H,6,9-10,13H2,1-5H3/t19-/m0/s1
InChIKeyCQNSEJOEOWWZHN-IBGZPJMESA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine?
The IUPAC name of 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine (CID 130304953) is 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine is CCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C.
What is the InChIKey of 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine?
The InChIKey is CQNSEJOEOWWZHN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-6-16-12-23-21(24-15(16)4)26-10-9-25(13-19(26)14(2)3)17-7-8-18(22)20(11-17)29(5,27)28/h7-8,11-12,14,19H,6,9-10,13H2,1-5H3/t19-/m0/s1.
What are the key properties of 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine?
5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine has a molecular weight of 420.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 130304953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).