(3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one

C18H26N6O — CID 164638385

IUPAC(3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1ncnc(N2CCN(C(=O)C[C@H](C)n3ccnc3C)CC2)c1C
InChIInChI=1S/C18H26N6O/c1-13(24-6-5-19-16(24)4)11-17(25)22-7-9-23(10-8-22)18-14(2)15(3)20-12-21-18/h5-6,12-13H,7-11H2,1-4H3/t13-/m0/s1
InChIKeyMPULJJZPPBLIJP-ZDUSSCGKSA-N
MW342.45 g/mol
LogP1.90
Rot. Bonds4

About (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one

(3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 164638385) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
PubChem CID164638385
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1ncnc(N2CCN(C(=O)C[C@H](C)n3ccnc3C)CC2)c1C
InChIInChI=1S/C18H26N6O/c1-13(24-6-5-19-16(24)4)11-17(25)22-7-9-23(10-8-22)18-14(2)15(3)20-12-21-18/h5-6,12-13H,7-11H2,1-4H3/t13-/m0/s1
InChIKeyMPULJJZPPBLIJP-ZDUSSCGKSA-N
XLogP1.90
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one (CID 164638385) is (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one is Cc1ncnc(N2CCN(C(=O)C[C@H](C)n3ccnc3C)CC2)c1C.
What is the InChIKey of (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is MPULJJZPPBLIJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N6O/c1-13(24-6-5-19-16(24)4)11-17(25)22-7-9-23(10-8-22)18-14(2)15(3)20-12-21-18/h5-6,12-13H,7-11H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
(3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 342.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 164638385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).