1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol

C21H24BrN5O2 — CID 3496894

IUPAC1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyMEIJADBULOETOV-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.03
Rot. Bonds9

About 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 3496894) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID3496894
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyMEIJADBULOETOV-UHFFFAOYSA-N
XLogP4.03
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 3496894) is 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is MEIJADBULOETOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 458.36 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 3496894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).