(2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol

C25H30ClN3O5 — CID 70470553

IUPAC(2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol
SMILESCCN(C[C@H](O)COc1nc(-c2ccc(OC)cc2)nc(C)c1Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H30ClN3O5/c1-6-29(18-9-12-21(32-4)22(13-18)33-5)14-19(30)15-34-25-23(26)16(2)27-24(28-25)17-7-10-20(31-3)11-8-17/h7-13,19,30H,6,14-15H2,1-5H3/t19-/m0/s1
InChIKeyBGKJVTXPDRHTKZ-IBGZPJMESA-N
MW487.98 g/mol
LogP4.40
Rot. Bonds11

About (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol

(2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol (PubChem CID 70470553) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol
PubChem CID70470553
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name(2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol
SMILESCCN(C[C@H](O)COc1nc(-c2ccc(OC)cc2)nc(C)c1Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H30ClN3O5/c1-6-29(18-9-12-21(32-4)22(13-18)33-5)14-19(30)15-34-25-23(26)16(2)27-24(28-25)17-7-10-20(31-3)11-8-17/h7-13,19,30H,6,14-15H2,1-5H3/t19-/m0/s1
InChIKeyBGKJVTXPDRHTKZ-IBGZPJMESA-N
XLogP4.40
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol?
The IUPAC name of (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol (CID 70470553) is (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol.
What is the SMILES notation for (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol?
The canonical SMILES for (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol is CCN(C[C@H](O)COc1nc(-c2ccc(OC)cc2)nc(C)c1Cl)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol?
The InChIKey is BGKJVTXPDRHTKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-6-29(18-9-12-21(32-4)22(13-18)33-5)14-19(30)15-34-25-23(26)16(2)27-24(28-25)17-7-10-20(31-3)11-8-17/h7-13,19,30H,6,14-15H2,1-5H3/t19-/m0/s1.
What are the key properties of (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol?
(2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol has a molecular weight of 487.98 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol is sourced from PubChem (CID 70470553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).