4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol

C12H13N3OS — CID 106973079

IUPAC4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol
SMILESCSc1cc(NCc2ccc(O)cc2)ncn1
InChIInChI=1S/C12H13N3OS/c1-17-12-6-11(14-8-15-12)13-7-9-2-4-10(16)5-3-9/h2-6,8,16H,7H2,1H3,(H,13,14,15)
InChIKeyUSUVVNXTASKCQK-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.52
Rot. Bonds4

About 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol

4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol (PubChem CID 106973079) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol
PubChem CID106973079
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol
SMILESCSc1cc(NCc2ccc(O)cc2)ncn1
InChIInChI=1S/C12H13N3OS/c1-17-12-6-11(14-8-15-12)13-7-9-2-4-10(16)5-3-9/h2-6,8,16H,7H2,1H3,(H,13,14,15)
InChIKeyUSUVVNXTASKCQK-UHFFFAOYSA-N
XLogP2.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 106972638
N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanylpyrimidin-4-amine
CID 106972704
4-[[(6-propan-2-yloxypyrimidin-4-yl)amino]methyl]phenol
CID 114332586
4-[[(6-propoxypyrimidin-4-yl)amino]methyl]phenol
CID 114332543
6-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-4,6-diamine
CID 115265512
6-methylsulfanyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 106972572
6-methylsulfanyl-N-(1H-pyrazol-5-ylmethyl)pyrimidin-4-amine
CID 106972702
N-(2-methylpropyl)-6-methylsulfanylpyrimidin-4-amine
CID 106972533
6-methylsulfanyl-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
CID 106972720
1-N-(6-methylsulfanylpyrimidin-4-yl)propane-1,2-diamine
CID 106973229
6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 106972565
N-[(3-ethyl-2-pyridinyl)methyl]-6-methylsulfanylpyrimidin-4-amine
CID 106972962

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol?
The IUPAC name of 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol (CID 106973079) is 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol is CSc1cc(NCc2ccc(O)cc2)ncn1.
What is the InChIKey of 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol?
The InChIKey is USUVVNXTASKCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-17-12-6-11(14-8-15-12)13-7-9-2-4-10(16)5-3-9/h2-6,8,16H,7H2,1H3,(H,13,14,15).
What are the key properties of 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol?
4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol has a molecular weight of 247.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 106973079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).