2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol

C14H15Cl2N3O4 — CID 88620844

IUPAC2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol
SMILESOC(O)CN(CC(O)O)c1ccc(-c2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C14H15Cl2N3O4/c15-10-5-11(16)18-14(17-10)8-1-3-9(4-2-8)19(6-12(20)21)7-13(22)23/h1-5,12-13,20-23H,6-7H2
InChIKeyLSVMSNLCWCQEQP-UHFFFAOYSA-N
MW360.20 g/mol
LogP0.88
Rot. Bonds6

About 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol

2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol (PubChem CID 88620844) has the molecular formula C14H15Cl2N3O4 and a molecular weight of 360.20 g/mol. Its IUPAC name is 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol
PubChem CID88620844
Molecular FormulaC14H15Cl2N3O4
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol
SMILESOC(O)CN(CC(O)O)c1ccc(-c2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C14H15Cl2N3O4/c15-10-5-11(16)18-14(17-10)8-1-3-9(4-2-8)19(6-12(20)21)7-13(22)23/h1-5,12-13,20-23H,6-7H2
InChIKeyLSVMSNLCWCQEQP-UHFFFAOYSA-N
XLogP0.88
TPSA109.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(6-Chloro-2-phenylpyrimidin-4-yl)amino]ethan-1-ol
CID 88751425
2-[[2-(4-Chlorophenyl)-6-methylpyrimidin-4-yl]amino]ethanol
CID 57392243
[4-Chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol
CID 86049621
4-(6-Chloro-2-phenyl-4-pyrimidinyl)morpholine
CID 1101911
(e)-N-(4-(dimethylamino)benzylidene)-2,6-dichloropyrimidin-4-amine
CID 169552877
4-(4,6-dichloro-5-fluoropyrimidin-2-yl)-N,N-dimethylaniline
CID 80551027
2-[(6-Chloro-2-phenylpyrimidin-4-yl)-(2,2-difluoroethyl)amino]ethanol
CID 107482127
4-(4,6-dichloropyrimidin-2-yl)-N,N-dimethylaniline
CID 15436289
3-[4-(4,6-Dichloropyrimidin-2-yl)anilino]propane-1,2-diol
CID 20165504
1-[4-(4,6-Dichloropyrimidin-2-yl)anilino]propan-1-ol
CID 20165521
2-[4-(4,6-Dichloropyrimidin-2-yl)anilino]ethane-1,1-diol
CID 20165527
2-[[6-(4-Chlorophenyl)pyrimidin-4-yl]-methylamino]ethanol;hydrochloride
CID 21547376

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol?
The IUPAC name of 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol (CID 88620844) is 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol.
What is the SMILES notation for 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol?
The canonical SMILES for 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol is OC(O)CN(CC(O)O)c1ccc(-c2nc(Cl)cc(Cl)n2)cc1.
What is the InChIKey of 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol?
The InChIKey is LSVMSNLCWCQEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O4/c15-10-5-11(16)18-14(17-10)8-1-3-9(4-2-8)19(6-12(20)21)7-13(22)23/h1-5,12-13,20-23H,6-7H2.
What are the key properties of 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol?
2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol has a molecular weight of 360.20 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-dichloropyrimidin-2-yl)-N-(2,2-dihydroxyethyl)anilino]ethane-1,1-diol is sourced from PubChem (CID 88620844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).