5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine

C35H35F2N3O — CID 129222565

IUPAC5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
SMILESCc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1F
InChIInChI=1S/C35H35F2N3O/c1-20-29-18-25-17-26(9-10-27(25)32(20)29)41-19-30-31(36)12-11-28(34(30)37)33-21(2)38-35(39-22(33)3)40-15-13-24(14-16-40)23-7-5-4-6-8-23/h4-12,17,20,24,29,32H,13-16,18-19H2,1-3H3/t20-,29-,32-/m0/s1
InChIKeyUCCGFJVGCLHGLY-MAEJCCKSSA-N
MW551.68 g/mol
LogP7.91
Rot. Bonds6

About 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine

5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine (PubChem CID 129222565) has the molecular formula C35H35F2N3O and a molecular weight of 551.68 g/mol. Its IUPAC name is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
PubChem CID129222565
Molecular FormulaC35H35F2N3O
Molecular Weight551.68 g/mol
Exact Mass551.27
IUPAC Name5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
SMILESCc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1F
InChIInChI=1S/C35H35F2N3O/c1-20-29-18-25-17-26(9-10-27(25)32(20)29)41-19-30-31(36)12-11-28(34(30)37)33-21(2)38-35(39-22(33)3)40-15-13-24(14-16-40)23-7-5-4-6-8-23/h4-12,17,20,24,29,32H,13-16,18-19H2,1-3H3/t20-,29-,32-/m0/s1
InChIKeyUCCGFJVGCLHGLY-MAEJCCKSSA-N
XLogP7.91
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-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-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
The IUPAC name of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine (CID 129222565) is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-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)C[C@H]2[C@H](C)[C@@H]32)c1F.
What is the InChIKey of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
The InChIKey is UCCGFJVGCLHGLY-MAEJCCKSSA-N. The full InChI is InChI=1S/C35H35F2N3O/c1-20-29-18-25-17-26(9-10-27(25)32(20)29)41-19-30-31(36)12-11-28(34(30)37)33-21(2)38-35(39-22(33)3)40-15-13-24(14-16-40)23-7-5-4-6-8-23/h4-12,17,20,24,29,32H,13-16,18-19H2,1-3H3/t20-,29-,32-/m0/s1.
What are the key properties of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine?
5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine has a molecular weight of 551.68 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 129222565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).