1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine

C33H40FN3 — CID 130182851

IUPAC1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine
SMILESCCC(NCC(C)c1ccccc1)c1cccc(CN2CC=C(c3ccc(C)cc3)N=C2CCCF)c1
InChIInChI=1S/C33H40FN3/c1-4-31(35-23-26(3)28-11-6-5-7-12-28)30-13-8-10-27(22-30)24-37-21-19-32(36-33(37)14-9-20-34)29-17-15-25(2)16-18-29/h5-8,10-13,15-19,22,26,31,35H,4,9,14,20-21,23-24H2,1-3H3
InChIKeyRJFQXKRFCCJVCA-UHFFFAOYSA-N
MW497.70 g/mol
LogP7.84
Rot. Bonds12

About 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine

1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine (PubChem CID 130182851) has the molecular formula C33H40FN3 and a molecular weight of 497.70 g/mol. Its IUPAC name is 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine.

Molecular Properties

Compound Name1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine
PubChem CID130182851
Molecular FormulaC33H40FN3
Molecular Weight497.70 g/mol
Exact Mass497.32
IUPAC Name1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine
SMILESCCC(NCC(C)c1ccccc1)c1cccc(CN2CC=C(c3ccc(C)cc3)N=C2CCCF)c1
InChIInChI=1S/C33H40FN3/c1-4-31(35-23-26(3)28-11-6-5-7-12-28)30-13-8-10-27(22-30)24-37-21-19-32(36-33(37)14-9-20-34)29-17-15-25(2)16-18-29/h5-8,10-13,15-19,22,26,31,35H,4,9,14,20-21,23-24H2,1-3H3
InChIKeyRJFQXKRFCCJVCA-UHFFFAOYSA-N
XLogP7.84
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine?
The IUPAC name of 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine (CID 130182851) is 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine.
What is the SMILES notation for 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine?
The canonical SMILES for 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine is CCC(NCC(C)c1ccccc1)c1cccc(CN2CC=C(c3ccc(C)cc3)N=C2CCCF)c1.
What is the InChIKey of 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine?
The InChIKey is RJFQXKRFCCJVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3/c1-4-31(35-23-26(3)28-11-6-5-7-12-28)30-13-8-10-27(22-30)24-37-21-19-32(36-33(37)14-9-20-34)29-17-15-25(2)16-18-29/h5-8,10-13,15-19,22,26,31,35H,4,9,14,20-21,23-24H2,1-3H3.
What are the key properties of 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine?
1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine has a molecular weight of 497.70 g/mol, XLogP of 7.84, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine is sourced from PubChem (CID 130182851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).