3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione

C28H35N3O2 — CID 66550727

IUPAC3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESCc1cccc(Cc2c(C3CCC(c4ccccc4)CC3)[nH]c(=O)n(CCN(C)C)c2=O)c1
InChIInChI=1S/C28H35N3O2/c1-20-8-7-9-21(18-20)19-25-26(29-28(33)31(27(25)32)17-16-30(2)3)24-14-12-23(13-15-24)22-10-5-4-6-11-22/h4-11,18,23-24H,12-17,19H2,1-3H3,(H,29,33)
InChIKeyQPXOMJKCKNKRPA-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.44
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione

3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione (PubChem CID 66550727) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
PubChem CID66550727
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESCc1cccc(Cc2c(C3CCC(c4ccccc4)CC3)[nH]c(=O)n(CCN(C)C)c2=O)c1
InChIInChI=1S/C28H35N3O2/c1-20-8-7-9-21(18-20)19-25-26(29-28(33)31(27(25)32)17-16-30(2)3)24-14-12-23(13-15-24)22-10-5-4-6-11-22/h4-11,18,23-24H,12-17,19H2,1-3H3,(H,29,33)
InChIKeyQPXOMJKCKNKRPA-UHFFFAOYSA-N
XLogP4.44
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione 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 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione (CID 66550727) is 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione is Cc1cccc(Cc2c(C3CCC(c4ccccc4)CC3)[nH]c(=O)n(CCN(C)C)c2=O)c1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The InChIKey is QPXOMJKCKNKRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-20-8-7-9-21(18-20)19-25-26(29-28(33)31(27(25)32)17-16-30(2)3)24-14-12-23(13-15-24)22-10-5-4-6-11-22/h4-11,18,23-24H,12-17,19H2,1-3H3,(H,29,33).
What are the key properties of 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione has a molecular weight of 445.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 66550727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).