2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol

C20H22N4O2 — CID 135545392

IUPAC2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol
SMILESCC[C@H](Nc1nc(-c2ccc(O)c(OC)c2)ncc1C)c1cccnc1
InChIInChI=1S/C20H22N4O2/c1-4-16(15-6-5-9-21-12-15)23-19-13(2)11-22-20(24-19)14-7-8-17(25)18(10-14)26-3/h5-12,16,25H,4H2,1-3H3,(H,22,23,24)/t16-/m0/s1
InChIKeyNUOAXIBZOPJLJK-INIZCTEOSA-N
MW350.42 g/mol
LogP4.12
Rot. Bonds6

About 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol

2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol (PubChem CID 135545392) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol
PubChem CID135545392
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol
SMILESCC[C@H](Nc1nc(-c2ccc(O)c(OC)c2)ncc1C)c1cccnc1
InChIInChI=1S/C20H22N4O2/c1-4-16(15-6-5-9-21-12-15)23-19-13(2)11-22-20(24-19)14-7-8-17(25)18(10-14)26-3/h5-12,16,25H,4H2,1-3H3,(H,22,23,24)/t16-/m0/s1
InChIKeyNUOAXIBZOPJLJK-INIZCTEOSA-N
XLogP4.12
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol?
The IUPAC name of 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol (CID 135545392) is 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol?
The canonical SMILES for 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol is CC[C@H](Nc1nc(-c2ccc(O)c(OC)c2)ncc1C)c1cccnc1.
What is the InChIKey of 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol?
The InChIKey is NUOAXIBZOPJLJK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-4-16(15-6-5-9-21-12-15)23-19-13(2)11-22-20(24-19)14-7-8-17(25)18(10-14)26-3/h5-12,16,25H,4H2,1-3H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol?
2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol has a molecular weight of 350.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol is sourced from PubChem (CID 135545392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).