3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol

C18H18N4O3 — CID 11976379

IUPAC3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol
SMILESCOc1ncc(-c2cncc(NCc3cccc(O)c3)c2)c(OC)n1
InChIInChI=1S/C18H18N4O3/c1-24-17-16(11-21-18(22-17)25-2)13-7-14(10-19-9-13)20-8-12-4-3-5-15(23)6-12/h3-7,9-11,20,23H,8H2,1-2H3
InChIKeyVJCKXZFEFHOXOC-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.87
Rot. Bonds6

About 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol

3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol (PubChem CID 11976379) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol
PubChem CID11976379
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol
SMILESCOc1ncc(-c2cncc(NCc3cccc(O)c3)c2)c(OC)n1
InChIInChI=1S/C18H18N4O3/c1-24-17-16(11-21-18(22-17)25-2)13-7-14(10-19-9-13)20-8-12-4-3-5-15(23)6-12/h3-7,9-11,20,23H,8H2,1-2H3
InChIKeyVJCKXZFEFHOXOC-UHFFFAOYSA-N
XLogP2.87
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(3-hydroxyphenyl)methylamino]-3-pyridinyl]phenol
CID 68947876
3-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]phenol
CID 68947843
3-[[[5-(3-hydroxyphenyl)-3-pyridinyl]amino]methyl]benzoic acid
CID 11537045
2,4-dimethoxy-5-(3-methoxyphenyl)pyrimidine
CID 76538776
3-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 43380515
5-(5-methoxy-3-pyridinyl)-N-(naphthalen-2-ylmethyl)pyridin-3-amine
CID 11588162
3-[(3-hydroxyanilino)methyl]phenol
CID 21321439
7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide
CID 71611362
2,4-dimethoxy-5-(4-methylphenyl)pyrimidine
CID 90464410
3-[(naphthalen-2-ylamino)methyl]phenol
CID 43680286
2,4-dimethoxy-5-(4-propylphenyl)pyrimidine
CID 71176850
5-[(3-hydroxyphenyl)methylamino]-2-methylphenol
CID 22983329

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol?
The IUPAC name of 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol (CID 11976379) is 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol is COc1ncc(-c2cncc(NCc3cccc(O)c3)c2)c(OC)n1.
What is the InChIKey of 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol?
The InChIKey is VJCKXZFEFHOXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-24-17-16(11-21-18(22-17)25-2)13-7-14(10-19-9-13)20-8-12-4-3-5-15(23)6-12/h3-7,9-11,20,23H,8H2,1-2H3.
What are the key properties of 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol?
3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol has a molecular weight of 338.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(2,4-dimethoxypyrimidin-5-yl)-3-pyridinyl]amino]methyl]phenol is sourced from PubChem (CID 11976379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).