1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

C21H28N4O3 — CID 126437019

IUPAC1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESCc1ccc(OCCNc2cc([C@H]3CCOC3)nc(N3CC(O)C3)n2)cc1C
InChIInChI=1S/C21H28N4O3/c1-14-3-4-18(9-15(14)2)28-8-6-22-20-10-19(16-5-7-27-13-16)23-21(24-20)25-11-17(26)12-25/h3-4,9-10,16-17,26H,5-8,11-13H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyVVXDBMNNNHHUQD-INIZCTEOSA-N
MW384.48 g/mol
LogP2.27
Rot. Bonds7

About 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (PubChem CID 126437019) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
PubChem CID126437019
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESCc1ccc(OCCNc2cc([C@H]3CCOC3)nc(N3CC(O)C3)n2)cc1C
InChIInChI=1S/C21H28N4O3/c1-14-3-4-18(9-15(14)2)28-8-6-22-20-10-19(16-5-7-27-13-16)23-21(24-20)25-11-17(26)12-25/h3-4,9-10,16-17,26H,5-8,11-13H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyVVXDBMNNNHHUQD-INIZCTEOSA-N
XLogP2.27
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (CID 126437019) is 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is Cc1ccc(OCCNc2cc([C@H]3CCOC3)nc(N3CC(O)C3)n2)cc1C.
What is the InChIKey of 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is VVXDBMNNNHHUQD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-3-4-18(9-15(14)2)28-8-6-22-20-10-19(16-5-7-27-13-16)23-21(24-20)25-11-17(26)12-25/h3-4,9-10,16-17,26H,5-8,11-13H2,1-2H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 384.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 126437019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).