2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol

C23H22N6O2 — CID 167544514

IUPAC2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(OCCO)cc4)n3)n2)n1
InChIInChI=1S/C23H22N6O2/c1-16-3-2-4-19(26-16)23-25-12-10-21(29-23)27-20-9-11-24-22(28-20)15-17-5-7-18(8-6-17)31-14-13-30/h2-12,30H,13-15H2,1H3,(H,24,25,27,28,29)
InChIKeyBPPADLFOLOTIKN-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.34
Rot. Bonds8

About 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol

2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol (PubChem CID 167544514) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol
PubChem CID167544514
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(OCCO)cc4)n3)n2)n1
InChIInChI=1S/C23H22N6O2/c1-16-3-2-4-19(26-16)23-25-12-10-21(29-23)27-20-9-11-24-22(28-20)15-17-5-7-18(8-6-17)31-14-13-30/h2-12,30H,13-15H2,1H3,(H,24,25,27,28,29)
InChIKeyBPPADLFOLOTIKN-UHFFFAOYSA-N
XLogP3.34
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol (CID 167544514) is 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(OCCO)cc4)n3)n2)n1.
What is the InChIKey of 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol?
The InChIKey is BPPADLFOLOTIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-16-3-2-4-19(26-16)23-25-12-10-21(29-23)27-20-9-11-24-22(28-20)15-17-5-7-18(8-6-17)31-14-13-30/h2-12,30H,13-15H2,1H3,(H,24,25,27,28,29).
What are the key properties of 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol?
2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol has a molecular weight of 414.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 167544514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).