3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol

C28H28Cl6N6O2 — CID 161479443

IUPAC3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1cc(Cc2c(Cl)cccc2Cl)nc(Cl)n1.OCCCNc1nc(Cl)cc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/2C14H14Cl3N3O/c15-11-3-1-4-12(16)10(11)7-9-8-13(18-5-2-6-21)20-14(17)19-9;15-11-3-1-4-12(16)10(11)7-9-8-13(17)20-14(19-9)18-5-2-6-21/h2*1,3-4,8,21H,2,5-7H2,(H,18,19,20)
InChIKeyWEDVEJXPBLIKDS-UHFFFAOYSA-N
MW693.29 g/mol
LogP7.64
Rot. Bonds12

About 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol

3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 161479443) has the molecular formula C28H28Cl6N6O2 and a molecular weight of 693.29 g/mol. Its IUPAC name is 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol
PubChem CID161479443
Molecular FormulaC28H28Cl6N6O2
Molecular Weight693.29 g/mol
Exact Mass690.04
IUPAC Name3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1cc(Cc2c(Cl)cccc2Cl)nc(Cl)n1.OCCCNc1nc(Cl)cc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/2C14H14Cl3N3O/c15-11-3-1-4-12(16)10(11)7-9-8-13(18-5-2-6-21)20-14(17)19-9;15-11-3-1-4-12(16)10(11)7-9-8-13(17)20-14(19-9)18-5-2-6-21/h2*1,3-4,8,21H,2,5-7H2,(H,18,19,20)
InChIKeyWEDVEJXPBLIKDS-UHFFFAOYSA-N
XLogP7.64
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.29
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol (CID 161479443) is 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol is OCCCNc1cc(Cc2c(Cl)cccc2Cl)nc(Cl)n1.OCCCNc1nc(Cl)cc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is WEDVEJXPBLIKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14Cl3N3O/c15-11-3-1-4-12(16)10(11)7-9-8-13(18-5-2-6-21)20-14(17)19-9;15-11-3-1-4-12(16)10(11)7-9-8-13(17)20-14(19-9)18-5-2-6-21/h2*1,3-4,8,21H,2,5-7H2,(H,18,19,20).
What are the key properties of 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol?
3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 693.29 g/mol, XLogP of 7.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 161479443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).