[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone

C23H30N4O2 — CID 83287119

IUPAC[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
SMILESCc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)C3CCOC3)CC2)c1
InChIInChI=1S/C23H30N4O2/c1-16-5-4-6-19(13-16)14-21-17(2)24-18(3)25-22(21)26-8-10-27(11-9-26)23(28)20-7-12-29-15-20/h4-6,13,20H,7-12,14-15H2,1-3H3
InChIKeyNRBYXKSQMKTDFT-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.68
Rot. Bonds4

About [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone

[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 83287119) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
PubChem CID83287119
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
SMILESCc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)C3CCOC3)CC2)c1
InChIInChI=1S/C23H30N4O2/c1-16-5-4-6-19(13-16)14-21-17(2)24-18(3)25-22(21)26-8-10-27(11-9-26)23(28)20-7-12-29-15-20/h4-6,13,20H,7-12,14-15H2,1-3H3
InChIKeyNRBYXKSQMKTDFT-UHFFFAOYSA-N
XLogP2.68
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone (CID 83287119) is [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone is Cc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)C3CCOC3)CC2)c1.
What is the InChIKey of [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is NRBYXKSQMKTDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16-5-4-6-19(13-16)14-21-17(2)24-18(3)25-22(21)26-8-10-27(11-9-26)23(28)20-7-12-29-15-20/h4-6,13,20H,7-12,14-15H2,1-3H3.
What are the key properties of [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone?
[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 394.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 83287119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).