3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol

C21H23ClN4O2 — CID 11475035

IUPAC3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol
SMILESCCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCCO)cc2)nc(N)n1
InChIInChI=1S/C21H23ClN4O2/c1-2-28-19-10-7-15(22)12-17(19)18-13-20(26-21(23)25-18)24-16-8-5-14(6-9-16)4-3-11-27/h5-10,12-13,27H,2-4,11H2,1H3,(H3,23,24,25,26)
InChIKeyBUOALGQXEKDQOY-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.45
Rot. Bonds8

About 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol

3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol (PubChem CID 11475035) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol
PubChem CID11475035
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol
SMILESCCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCCO)cc2)nc(N)n1
InChIInChI=1S/C21H23ClN4O2/c1-2-28-19-10-7-15(22)12-17(19)18-13-20(26-21(23)25-18)24-16-8-5-14(6-9-16)4-3-11-27/h5-10,12-13,27H,2-4,11H2,1H3,(H3,23,24,25,26)
InChIKeyBUOALGQXEKDQOY-UHFFFAOYSA-N
XLogP4.45
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol?
The IUPAC name of 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol (CID 11475035) is 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol?
The canonical SMILES for 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol is CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCCO)cc2)nc(N)n1.
What is the InChIKey of 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol?
The InChIKey is BUOALGQXEKDQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-2-28-19-10-7-15(22)12-17(19)18-13-20(26-21(23)25-18)24-16-8-5-14(6-9-16)4-3-11-27/h5-10,12-13,27H,2-4,11H2,1H3,(H3,23,24,25,26).
What are the key properties of 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol?
3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol has a molecular weight of 398.89 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]propan-1-ol is sourced from PubChem (CID 11475035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).