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

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

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Related Compounds

Spebrutinib
CID 59174488
N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
4-N-(2,5-dichlorophenyl)-2-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine
CID 4475481
2-[(2-Bromo-4-methylphenyl)[6-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]acetonitrile
CID 4478473
2-[(2,5-Dichlorophenyl)[6-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]acetonitrile
CID 6538981
3-[(2,5-Dichlorophenyl)[6-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]propanenitrile
CID 6538982
2,4-Bis anilino pyrimidine deriv. 12
CID 6538995
2-[(2,5-Dichlorophenyl)[2-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]acetonitrile
CID 6538998
2,4-Bis anilino pyrimidine deriv. 19
CID 6539002
2,4-Bis anilino pyrimidine deriv. 22
CID 6539005
2,4-Bis anilino pyrimidine deriv. 24
CID 6539006

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).