4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol

C12H18ClN3O2 — CID 22046929

IUPAC4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol
SMILESOCCCCc1nc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C12H18ClN3O2/c13-10-9-12(16-4-7-18-8-5-16)15-11(14-10)3-1-2-6-17/h9,17H,1-8H2
InChIKeyPYZBNJXHCXPIPK-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.28
Rot. Bonds5

About 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol

4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol (PubChem CID 22046929) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol.

Molecular Properties

Compound Name4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol
PubChem CID22046929
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol
SMILESOCCCCc1nc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C12H18ClN3O2/c13-10-9-12(16-4-7-18-8-5-16)15-11(14-10)3-1-2-6-17/h9,17H,1-8H2
InChIKeyPYZBNJXHCXPIPK-UHFFFAOYSA-N
XLogP1.28
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol?
The IUPAC name of 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol (CID 22046929) is 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol.
What is the SMILES notation for 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol?
The canonical SMILES for 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol is OCCCCc1nc(Cl)cc(N2CCOCC2)n1.
What is the InChIKey of 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol?
The InChIKey is PYZBNJXHCXPIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c13-10-9-12(16-4-7-18-8-5-16)15-11(14-10)3-1-2-6-17/h9,17H,1-8H2.
What are the key properties of 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol?
4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol has a molecular weight of 271.75 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)butan-1-ol is sourced from PubChem (CID 22046929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).