1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

C21H23Cl2N5O2 — CID 6538980

IUPAC1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1
InChIInChI=1S/C21H23Cl2N5O2/c1-28(2)11-16(29)12-30-17-6-4-15(5-7-17)26-20-10-21(25-13-24-20)27-19-9-14(22)3-8-18(19)23/h3-10,13,16,29H,11-12H2,1-2H3,(H2,24,25,26,27)
InChIKeyQNIZBMDMEQUCHR-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.57
Rot. Bonds9

About 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6538980) has the molecular formula C21H23Cl2N5O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6538980
Molecular FormulaC21H23Cl2N5O2
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1
InChIInChI=1S/C21H23Cl2N5O2/c1-28(2)11-16(29)12-30-17-6-4-15(5-7-17)26-20-10-21(25-13-24-20)27-19-9-14(22)3-8-18(19)23/h3-10,13,16,29H,11-12H2,1-2H3,(H2,24,25,26,27)
InChIKeyQNIZBMDMEQUCHR-UHFFFAOYSA-N
XLogP4.57
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-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-[(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
(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445950
(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445953
(2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol
CID 445957

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6538980) is 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1.
What is the InChIKey of 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is QNIZBMDMEQUCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2/c1-28(2)11-16(29)12-30-17-6-4-15(5-7-17)26-20-10-21(25-13-24-20)27-19-9-14(22)3-8-18(19)23/h3-10,13,16,29H,11-12H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 448.35 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6538980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).