3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine

C28H29ClFN5O2 — CID 144707828

About 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine

3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine (PubChem CID 144707828) has the molecular formula C28H29ClFN5O2 and a molecular weight of 522.02 g/mol. Its IUPAC name is 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine
• PubChem CID: 144707828
• Molecular Formula: C28H29ClFN5O2
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.20
• IUPAC Name: 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccc(F)c4C3)n2)c1
• InChI: InChI=1S/C28H29ClFN5O2/c1-16-26(25-17(2)34-37-18(25)3)32-27(21-13-20(9-10-23(21)29)36-12-6-11-31-4)33-28(16)35-14-19-7-5-8-24(30)22(19)15-35/h5,7-10,13,31H,6,11-12,14-15H2,1-4H3
• InChIKey: VYOOBFDMYWSNLN-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 76.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

The IUPAC name of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine (CID 144707828) is 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine.

What is the SMILES notation for 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

The canonical SMILES for 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccc(F)c4C3)n2)c1.

What is the InChIKey of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

The InChIKey is VYOOBFDMYWSNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O2/c1-16-26(25-17(2)34-37-18(25)3)32-27(21-13-20(9-10-23(21)29)36-12-6-11-31-4)33-28(16)35-14-19-7-5-8-24(30)22(19)15-35/h5,7-10,13,31H,6,11-12,14-15H2,1-4H3.

What are the key properties of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine has a molecular weight of 522.02 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 144707828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).