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

C22H27N5O2 — CID 6538994

IUPAC1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1
InChIInChI=1S/C22H27N5O2/c1-16-4-6-17(7-5-16)24-21-12-13-23-22(26-21)25-18-8-10-20(11-9-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyPQDMZMITVLVBIU-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.57
Rot. Bonds9

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

1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol (PubChem CID 6538994) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
PubChem CID6538994
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1
InChIInChI=1S/C22H27N5O2/c1-16-4-6-17(7-5-16)24-21-12-13-23-22(26-21)25-18-8-10-20(11-9-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyPQDMZMITVLVBIU-UHFFFAOYSA-N
XLogP3.57
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol (CID 6538994) is 1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol is Cc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The InChIKey is PQDMZMITVLVBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-4-6-17(7-5-16)24-21-12-13-23-22(26-21)25-18-8-10-20(11-9-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol has a molecular weight of 393.49 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol is sourced from PubChem (CID 6538994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).