2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol

C29H44ClN5O3 — CID 145047676

About 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol

2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol (PubChem CID 145047676) has the molecular formula C29H44ClN5O3 and a molecular weight of 546.16 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol
• PubChem CID: 145047676
• Molecular Formula: C29H44ClN5O3
• Molecular Weight: 546.16 g/mol
• Exact Mass: 545.31
• IUPAC Name: 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol
• SMILES: C1CCCC1.CCNc1nc(-c2cc(OCCCNC)ccc2Cl)nc(-c2c(C)noc2C)c1C.CCO
• InChI: InChI=1S/C22H28ClN5O2.C5H10.C2H6O/c1-6-25-21-13(2)20(19-14(3)28-30-15(19)4)26-22(27-21)17-12-16(8-9-18(17)23)29-11-7-10-24-5;1-2-4-5-3-1;1-2-3/h8-9,12,24H,6-7,10-11H2,1-5H3,(H,25,26,27);1-5H2;3H,2H2,1H3
• InChIKey: UGMKCXXMVYPFLD-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 105.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.16
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol?

The IUPAC name of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol (CID 145047676) is 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol.

What is the SMILES notation for 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol?

The canonical SMILES for 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol is C1CCCC1.CCNc1nc(-c2cc(OCCCNC)ccc2Cl)nc(-c2c(C)noc2C)c1C.CCO.

What is the InChIKey of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol?

The InChIKey is UGMKCXXMVYPFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2.C5H10.C2H6O/c1-6-25-21-13(2)20(19-14(3)28-30-15(19)4)26-22(27-21)17-12-16(8-9-18(17)23)29-11-7-10-24-5;1-2-4-5-3-1;1-2-3/h8-9,12,24H,6-7,10-11H2,1-5H3,(H,25,26,27);1-5H2;3H,2H2,1H3.

What are the key properties of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol?

2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol has a molecular weight of 546.16 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol is sourced from PubChem (CID 145047676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).