3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine

C30H36FN3 — CID 70401600

IUPAC3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine
SMILESCC1=C(CCN2CCC(=C(c3ccc(F)cc3)c3cccc(C)c3)CC2)CN2CCCCC2=N1
InChIInChI=1S/C30H36FN3/c1-22-6-5-7-26(20-22)30(24-9-11-28(31)12-10-24)25-13-17-33(18-14-25)19-15-27-21-34-16-4-3-8-29(34)32-23(27)2/h5-7,9-12,20H,3-4,8,13-19,21H2,1-2H3
InChIKeyGJNUOICRUGGBSO-UHFFFAOYSA-N
MW457.64 g/mol
LogP6.59
Rot. Bonds5

About 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine

3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine (PubChem CID 70401600) has the molecular formula C30H36FN3 and a molecular weight of 457.64 g/mol. Its IUPAC name is 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine
PubChem CID70401600
Molecular FormulaC30H36FN3
Molecular Weight457.64 g/mol
Exact Mass457.29
IUPAC Name3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine
SMILESCC1=C(CCN2CCC(=C(c3ccc(F)cc3)c3cccc(C)c3)CC2)CN2CCCCC2=N1
InChIInChI=1S/C30H36FN3/c1-22-6-5-7-26(20-22)30(24-9-11-28(31)12-10-24)25-13-17-33(18-14-25)19-15-27-21-34-16-4-3-8-29(34)32-23(27)2/h5-7,9-12,20H,3-4,8,13-19,21H2,1-2H3
InChIKeyGJNUOICRUGGBSO-UHFFFAOYSA-N
XLogP6.59
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine (CID 70401600) is 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine is CC1=C(CCN2CCC(=C(c3ccc(F)cc3)c3cccc(C)c3)CC2)CN2CCCCC2=N1.
What is the InChIKey of 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine?
The InChIKey is GJNUOICRUGGBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3/c1-22-6-5-7-26(20-22)30(24-9-11-28(31)12-10-24)25-13-17-33(18-14-25)19-15-27-21-34-16-4-3-8-29(34)32-23(27)2/h5-7,9-12,20H,3-4,8,13-19,21H2,1-2H3.
What are the key properties of 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine?
3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine has a molecular weight of 457.64 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-fluorophenyl)-(3-methylphenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 70401600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).