5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine

C34H33F2N3O — CID 144863764

IUPAC5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
SMILESCc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC2CC32)c1F
InChIInChI=1S/C34H33F2N3O/c1-20-32(21(2)38-34(37-20)39-14-12-23(13-15-39)22-6-4-3-5-7-22)28-10-11-31(35)30(33(28)36)19-40-26-8-9-27-24(17-26)16-25-18-29(25)27/h3-11,17,23,25,29H,12-16,18-19H2,1-2H3
InChIKeyTZHIVYRPJZODKG-UHFFFAOYSA-N
MW537.65 g/mol
LogP7.66
Rot. Bonds6

About 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine

5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine (PubChem CID 144863764) has the molecular formula C34H33F2N3O and a molecular weight of 537.65 g/mol. Its IUPAC name is 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
PubChem CID144863764
Molecular FormulaC34H33F2N3O
Molecular Weight537.65 g/mol
Exact Mass537.26
IUPAC Name5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
SMILESCc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC2CC32)c1F
InChIInChI=1S/C34H33F2N3O/c1-20-32(21(2)38-34(37-20)39-14-12-23(13-15-39)22-6-4-3-5-7-22)28-10-11-31(35)30(33(28)36)19-40-26-8-9-27-24(17-26)16-25-18-29(25)27/h3-11,17,23,25,29H,12-16,18-19H2,1-2H3
InChIKeyTZHIVYRPJZODKG-UHFFFAOYSA-N
XLogP7.66
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
The IUPAC name of 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine (CID 144863764) is 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine is Cc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC2CC32)c1F.
What is the InChIKey of 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
The InChIKey is TZHIVYRPJZODKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N3O/c1-20-32(21(2)38-34(37-20)39-14-12-23(13-15-39)22-6-4-3-5-7-22)28-10-11-31(35)30(33(28)36)19-40-26-8-9-27-24(17-26)16-25-18-29(25)27/h3-11,17,23,25,29H,12-16,18-19H2,1-2H3.
What are the key properties of 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine has a molecular weight of 537.65 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 144863764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).