1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

C21H24ClN5O2 — CID 6538992

IUPAC1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H24ClN5O2/c1-27(2)13-18(28)14-29-19-9-7-17(8-10-19)25-21-23-12-11-20(26-21)24-16-5-3-15(22)4-6-16/h3-12,18,28H,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyNSBUFSWCDJEGDQ-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.92
Rot. Bonds9

About 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6538992) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6538992
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H24ClN5O2/c1-27(2)13-18(28)14-29-19-9-7-17(8-10-19)25-21-23-12-11-20(26-21)24-16-5-3-15(22)4-6-16/h3-12,18,28H,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyNSBUFSWCDJEGDQ-UHFFFAOYSA-N
XLogP3.92
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol with MolForge

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Related Compounds

3-(2-Chlorophenyl)-1-(2-(((1S)-2-hydroxy-1,2-dimethylpropyl)amino)pyrimidin-4-YL)-1-(4-methoxyphenyl)urea
CID 6540299
5-bromo-2-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine
CID 3496894
4-N-(2,5-dichlorophenyl)-2-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine
CID 4475481
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
3-(2-Chlorobenzyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-YL)-1-(4-methoxyphenyl)urea
CID 6540300
(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445950

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6538992) is 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is NSBUFSWCDJEGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-27(2)13-18(28)14-29-19-9-7-17(8-10-19)25-21-23-12-11-20(26-21)24-16-5-3-15(22)4-6-16/h3-12,18,28H,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 413.91 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6538992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).