3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol

C21H21N3O — CID 123380937

IUPAC3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(O)c2)n1
InChIInChI=1S/C21H21N3O/c1-14-22-20(16-8-4-9-17(25)12-16)13-21(23-14)24-19-11-5-7-15-6-2-3-10-18(15)19/h2-4,6,8-10,12-13,19,25H,5,7,11H2,1H3,(H,22,23,24)/t19-/m1/s1
InChIKeySDZFKPFEGAIRHE-LJQANCHMSA-N
MW331.42 g/mol
LogP4.65
Rot. Bonds3

About 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol

3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol (PubChem CID 123380937) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol
PubChem CID123380937
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(O)c2)n1
InChIInChI=1S/C21H21N3O/c1-14-22-20(16-8-4-9-17(25)12-16)13-21(23-14)24-19-11-5-7-15-6-2-3-10-18(15)19/h2-4,6,8-10,12-13,19,25H,5,7,11H2,1H3,(H,22,23,24)/t19-/m1/s1
InChIKeySDZFKPFEGAIRHE-LJQANCHMSA-N
XLogP4.65
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol?
The IUPAC name of 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol (CID 123380937) is 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol?
The canonical SMILES for 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol is Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol?
The InChIKey is SDZFKPFEGAIRHE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N3O/c1-14-22-20(16-8-4-9-17(25)12-16)13-21(23-14)24-19-11-5-7-15-6-2-3-10-18(15)19/h2-4,6,8-10,12-13,19,25H,5,7,11H2,1H3,(H,22,23,24)/t19-/m1/s1.
What are the key properties of 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol?
3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol has a molecular weight of 331.42 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenol is sourced from PubChem (CID 123380937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).