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

C22H26ClN5O2 — CID 6539016

IUPAC1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCc1ccc(Cl)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1
InChIInChI=1S/C22H26ClN5O2/c1-15-4-9-19(23)20(10-15)27-22-11-21(24-14-25-22)26-16-5-7-18(8-6-16)30-13-17(29)12-28(2)3/h4-11,14,17,29H,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyUOOGYXHQWUAUFW-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.23
Rot. Bonds9

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

1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6539016) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6539016
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCc1ccc(Cl)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1
InChIInChI=1S/C22H26ClN5O2/c1-15-4-9-19(23)20(10-15)27-22-11-21(24-14-25-22)26-16-5-7-18(8-6-16)30-13-17(29)12-28(2)3/h4-11,14,17,29H,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyUOOGYXHQWUAUFW-UHFFFAOYSA-N
XLogP4.23
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6539016) is 1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1.
What is the InChIKey of 1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is UOOGYXHQWUAUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-15-4-9-19(23)20(10-15)27-22-11-21(24-14-25-22)26-16-5-7-18(8-6-16)30-13-17(29)12-28(2)3/h4-11,14,17,29H,12-13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[[6-(2-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 427.94 g/mol, XLogP of 4.23, 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-chloro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6539016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).