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

C21H24N4O2 — CID 135540493

IUPAC2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol
SMILESCCC[C@H](Nc1nc(-c2ccc(O)c(OC)c2)ncc1C)c1cccnc1
InChIInChI=1S/C21H24N4O2/c1-4-6-17(16-7-5-10-22-13-16)24-20-14(2)12-23-21(25-20)15-8-9-18(26)19(11-15)27-3/h5,7-13,17,26H,4,6H2,1-3H3,(H,23,24,25)/t17-/m0/s1
InChIKeyDUWSCYGRURLRRN-KRWDZBQOSA-N
MW364.45 g/mol
LogP4.51
Rot. Bonds7

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

2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol (PubChem CID 135540493) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol
PubChem CID135540493
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol
SMILESCCC[C@H](Nc1nc(-c2ccc(O)c(OC)c2)ncc1C)c1cccnc1
InChIInChI=1S/C21H24N4O2/c1-4-6-17(16-7-5-10-22-13-16)24-20-14(2)12-23-21(25-20)15-8-9-18(26)19(11-15)27-3/h5,7-13,17,26H,4,6H2,1-3H3,(H,23,24,25)/t17-/m0/s1
InChIKeyDUWSCYGRURLRRN-KRWDZBQOSA-N
XLogP4.51
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.51
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-ylbutyl]amino]pyrimidin-2-yl]phenol?
The IUPAC name of 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol (CID 135540493) is 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol?
The canonical SMILES for 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol is CCC[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-ylbutyl]amino]pyrimidin-2-yl]phenol?
The InChIKey is DUWSCYGRURLRRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-4-6-17(16-7-5-10-22-13-16)24-20-14(2)12-23-21(25-20)15-8-9-18(26)19(11-15)27-3/h5,7-13,17,26H,4,6H2,1-3H3,(H,23,24,25)/t17-/m0/s1.
What are the key properties of 2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol?
2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol has a molecular weight of 364.45 g/mol, XLogP of 4.51, 7 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-ylbutyl]amino]pyrimidin-2-yl]phenol is sourced from PubChem (CID 135540493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).