2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C22H29ClN4O2 — CID 157125905

IUPAC2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)=C(CCC(=O)c2nc(Cl)nc(N3CCN(C)C[C@@H]3C)c2C)C(=O)C1
InChIInChI=1S/C22H29ClN4O2/c1-13-10-14(2)17(19(29)11-13)6-7-18(28)20-16(4)21(25-22(23)24-20)27-9-8-26(5)12-15(27)3/h10,15H,6-9,11-12H2,1-5H3/t15-/m0/s1
InChIKeyAYUWIOPNKATTIS-HNNXBMFYSA-N
MW416.95 g/mol
LogP3.78
Rot. Bonds5

About 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 157125905) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID157125905
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)=C(CCC(=O)c2nc(Cl)nc(N3CCN(C)C[C@@H]3C)c2C)C(=O)C1
InChIInChI=1S/C22H29ClN4O2/c1-13-10-14(2)17(19(29)11-13)6-7-18(28)20-16(4)21(25-22(23)24-20)27-9-8-26(5)12-15(27)3/h10,15H,6-9,11-12H2,1-5H3/t15-/m0/s1
InChIKeyAYUWIOPNKATTIS-HNNXBMFYSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 157125905) is 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CC1=CC(C)=C(CCC(=O)c2nc(Cl)nc(N3CCN(C)C[C@@H]3C)c2C)C(=O)C1.
What is the InChIKey of 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is AYUWIOPNKATTIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-13-10-14(2)17(19(29)11-13)6-7-18(28)20-16(4)21(25-22(23)24-20)27-9-8-26(5)12-15(27)3/h10,15H,6-9,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 416.95 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidin-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157125905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).