(2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol

C18H22N6O4 — CID 118324587

IUPAC(2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol
SMILESCc1cc(Nc2nccc(OCCO)n2)cc(-c2cn(C[C@H](O)CO)nn2)c1
InChIInChI=1S/C18H22N6O4/c1-12-6-13(16-10-24(23-22-16)9-15(27)11-26)8-14(7-12)20-18-19-3-2-17(21-18)28-5-4-25/h2-3,6-8,10,15,25-27H,4-5,9,11H2,1H3,(H,19,20,21)/t15-/m0/s1
InChIKeySHULKIXGMJUMMO-HNNXBMFYSA-N
MW386.41 g/mol
LogP0.51
Rot. Bonds9

About (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol

(2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol (PubChem CID 118324587) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol
PubChem CID118324587
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name(2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol
SMILESCc1cc(Nc2nccc(OCCO)n2)cc(-c2cn(C[C@H](O)CO)nn2)c1
InChIInChI=1S/C18H22N6O4/c1-12-6-13(16-10-24(23-22-16)9-15(27)11-26)8-14(7-12)20-18-19-3-2-17(21-18)28-5-4-25/h2-3,6-8,10,15,25-27H,4-5,9,11H2,1H3,(H,19,20,21)/t15-/m0/s1
InChIKeySHULKIXGMJUMMO-HNNXBMFYSA-N
XLogP0.51
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile
CID 118324659
(2S)-2-hydroxy-3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 140679212
N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide
CID 118324632
N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118324699
(2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol
CID 118324536
1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone
CID 118324470
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol
CID 141308903
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 118208818
3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 72706872
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]pentane-2,4-diol
CID 118208661
4-methoxy-N-[3-methyl-5-(6-pentan-3-yl-2-pyridinyl)phenyl]pyrimidin-2-amine
CID 135221220
1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 118208764

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol (CID 118324587) is (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol is Cc1cc(Nc2nccc(OCCO)n2)cc(-c2cn(C[C@H](O)CO)nn2)c1.
What is the InChIKey of (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol?
The InChIKey is SHULKIXGMJUMMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-12-6-13(16-10-24(23-22-16)9-15(27)11-26)8-14(7-12)20-18-19-3-2-17(21-18)28-5-4-25/h2-3,6-8,10,15,25-27H,4-5,9,11H2,1H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol?
(2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol has a molecular weight of 386.41 g/mol, XLogP of 0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 118324587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).