3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

C17H21ClN4O2 — CID 91793782

IUPAC3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESNc1nc(NCCOCc2ccc(Cl)cc2)cc(C2CC(O)C2)n1
InChIInChI=1S/C17H21ClN4O2/c18-13-3-1-11(2-4-13)10-24-6-5-20-16-9-15(21-17(19)22-16)12-7-14(23)8-12/h1-4,9,12,14,23H,5-8,10H2,(H3,19,20,21,22)
InChIKeyFNSBYZVYWDDEMO-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.58
Rot. Bonds7

About 3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91793782) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91793782
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESNc1nc(NCCOCc2ccc(Cl)cc2)cc(C2CC(O)C2)n1
InChIInChI=1S/C17H21ClN4O2/c18-13-3-1-11(2-4-13)10-24-6-5-20-16-9-15(21-17(19)22-16)12-7-14(23)8-12/h1-4,9,12,14,23H,5-8,10H2,(H3,19,20,21,22)
InChIKeyFNSBYZVYWDDEMO-UHFFFAOYSA-N
XLogP2.58
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91793782) is 3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is Nc1nc(NCCOCc2ccc(Cl)cc2)cc(C2CC(O)C2)n1.
What is the InChIKey of 3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is FNSBYZVYWDDEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-13-3-1-11(2-4-13)10-24-6-5-20-16-9-15(21-17(19)22-16)12-7-14(23)8-12/h1-4,9,12,14,23H,5-8,10H2,(H3,19,20,21,22).
What are the key properties of 3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 348.83 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91793782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).