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

C21H25N5O2 — CID 6538985

IUPAC1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H25N5O2/c1-26(2)14-18(27)15-28-19-10-8-17(9-11-19)24-21-22-13-12-20(25-21)23-16-6-4-3-5-7-16/h3-13,18,27H,14-15H2,1-2H3,(H2,22,23,24,25)
InChIKeyBFEVMCZTMCQMQX-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.27
Rot. Bonds9

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

1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6538985) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6538985
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H25N5O2/c1-26(2)14-18(27)15-28-19-10-8-17(9-11-19)24-21-22-13-12-20(25-21)23-16-6-4-3-5-7-16/h3-13,18,27H,14-15H2,1-2H3,(H2,22,23,24,25)
InChIKeyBFEVMCZTMCQMQX-UHFFFAOYSA-N
XLogP3.27
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6538985) is 1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is BFEVMCZTMCQMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-26(2)14-18(27)15-28-19-10-8-17(9-11-19)24-21-22-13-12-20(25-21)23-16-6-4-3-5-7-16/h3-13,18,27H,14-15H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 379.46 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6538985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).