1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol

C12H18ClN3O — CID 67600890

IUPAC1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESCCc1ncnc(NC2(O)CCCCC2)c1Cl
InChIInChI=1S/C12H18ClN3O/c1-2-9-10(13)11(15-8-14-9)16-12(17)6-4-3-5-7-12/h8,17H,2-7H2,1H3,(H,14,15,16)
InChIKeyQLXAWYQIFZYJLK-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.76
Rot. Bonds3

About 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol

1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol (PubChem CID 67600890) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol
PubChem CID67600890
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESCCc1ncnc(NC2(O)CCCCC2)c1Cl
InChIInChI=1S/C12H18ClN3O/c1-2-9-10(13)11(15-8-14-9)16-12(17)6-4-3-5-7-12/h8,17H,2-7H2,1H3,(H,14,15,16)
InChIKeyQLXAWYQIFZYJLK-UHFFFAOYSA-N
XLogP2.76
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol (CID 67600890) is 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol is CCc1ncnc(NC2(O)CCCCC2)c1Cl.
What is the InChIKey of 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is QLXAWYQIFZYJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-2-9-10(13)11(15-8-14-9)16-12(17)6-4-3-5-7-12/h8,17H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol?
1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 255.75 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 67600890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).