5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine

C34H35F2N3O — CID 144870852

IUPAC5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
SMILESCc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC(C)C3)c1F
InChIInChI=1S/C34H35F2N3O/c1-21-17-26-9-10-28(19-27(26)18-21)40-20-30-31(35)12-11-29(33(30)36)32-22(2)37-34(38-23(32)3)39-15-13-25(14-16-39)24-7-5-4-6-8-24/h4-12,19,21,25H,13-18,20H2,1-3H3
InChIKeyAFMITXWCQVKFCB-UHFFFAOYSA-N
MW539.67 g/mol
LogP7.74
Rot. Bonds6

About 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine

5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine (PubChem CID 144870852) has the molecular formula C34H35F2N3O and a molecular weight of 539.67 g/mol. Its IUPAC name is 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
PubChem CID144870852
Molecular FormulaC34H35F2N3O
Molecular Weight539.67 g/mol
Exact Mass539.27
IUPAC Name5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
SMILESCc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC(C)C3)c1F
InChIInChI=1S/C34H35F2N3O/c1-21-17-26-9-10-28(19-27(26)18-21)40-20-30-31(35)12-11-29(33(30)36)32-22(2)37-34(38-23(32)3)39-15-13-25(14-16-39)24-7-5-4-6-8-24/h4-12,19,21,25H,13-18,20H2,1-3H3
InChIKeyAFMITXWCQVKFCB-UHFFFAOYSA-N
XLogP7.74
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(3-piperidin-1-ylpropoxy)phenyl]-5H-indeno[1,2-d]pyrimidin-2-amine
CID 166631046
7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-5H-indeno[1,2-d]pyrimidin-2-amine
CID 166633096
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 46945653
4-phenyl-8-(3-pyrrolidin-1-ylpropoxy)-5H-indeno[1,2-d]pyrimidin-2-amine
CID 166632657
4-phenyl-7-(3-piperidin-1-ylpropoxy)-5H-indeno[1,2-d]pyrimidin-2-amine
CID 166633426
4-phenyl-8-(3-piperidin-1-ylpropoxy)-5H-indeno[1,2-d]pyrimidin-2-amine
CID 166634499
2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 52943779
4-(10-Azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
CID 177378766
2-Octyl-5-[5-{4-(2-fluorooctyloxy)phenyl)pyrimidine-2-yl]indan
CID 20095004
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 46945652
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 46945654
12-[2-[7-(4-Methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 90027187

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
The IUPAC name of 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine (CID 144870852) is 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine is Cc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC(C)C3)c1F.
What is the InChIKey of 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
The InChIKey is AFMITXWCQVKFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N3O/c1-21-17-26-9-10-28(19-27(26)18-21)40-20-30-31(35)12-11-29(33(30)36)32-22(2)37-34(38-23(32)3)39-15-13-25(14-16-39)24-7-5-4-6-8-24/h4-12,19,21,25H,13-18,20H2,1-3H3.
What are the key properties of 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine has a molecular weight of 539.67 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 144870852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).