1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H32N4O5 — CID 118883934

IUPAC1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3ccc(OC)c(OC)c3)n2)c1
InChIInChI=1S/C25H32N4O5/c1-26-15-19(30)16-34-20-7-5-6-18(12-20)25-28-21(14-24(29-25)27-10-11-31-2)17-8-9-22(32-3)23(13-17)33-4/h5-9,12-14,19,26,30H,10-11,15-16H2,1-4H3,(H,27,28,29)
InChIKeyYBTBSSBWLXRIGP-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.85
Rot. Bonds13

About 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883934) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883934
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3ccc(OC)c(OC)c3)n2)c1
InChIInChI=1S/C25H32N4O5/c1-26-15-19(30)16-34-20-7-5-6-18(12-20)25-28-21(14-24(29-25)27-10-11-31-2)17-8-9-22(32-3)23(13-17)33-4/h5-9,12-14,19,26,30H,10-11,15-16H2,1-4H3,(H,27,28,29)
InChIKeyYBTBSSBWLXRIGP-UHFFFAOYSA-N
XLogP2.85
TPSA106.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883934) is 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3ccc(OC)c(OC)c3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is YBTBSSBWLXRIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-26-15-19(30)16-34-20-7-5-6-18(12-20)25-28-21(14-24(29-25)27-10-11-31-2)17-8-9-22(32-3)23(13-17)33-4/h5-9,12-14,19,26,30H,10-11,15-16H2,1-4H3,(H,27,28,29).
What are the key properties of 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 468.55 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,4-dimethoxyphenyl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).