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

C22H26ClN5O2 — CID 6538996

IUPAC1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1
InChIInChI=1S/C22H26ClN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyCRSRQGVEEUYTNA-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.23
Rot. Bonds9

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

1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6538996) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6538996
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1
InChIInChI=1S/C22H26ClN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyCRSRQGVEEUYTNA-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

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

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Related Compounds

CID 22125070
CID 22125070
CID 6540299
CID 6540299
CID 3496894
CID 3496894
CID 4475481
CID 4475481
CID 6538981
CID 6538981
CID 6538982
CID 6538982
CID 6538995
CID 6538995
CID 6538998
CID 6538998
CID 6539002
CID 6539002
CID 6539005
CID 6539005
CID 6540300
CID 6540300
CID 445950
CID 445950

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6538996) is 1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1.
What is the InChIKey of 1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is CRSRQGVEEUYTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[[4-(2-chloro-5-methylanilino)pyrimidin-2-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-[[4-(2-chloro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6538996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).