3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol

C21H27N3O2 — CID 91788536

IUPAC3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(NCC2(c3ccccc3)CCOCC2)cc(C2CC(O)C2)n1
InChIInChI=1S/C21H27N3O2/c1-15-23-19(16-11-18(25)12-16)13-20(24-15)22-14-21(7-9-26-10-8-21)17-5-3-2-4-6-17/h2-6,13,16,18,25H,7-12,14H2,1H3,(H,22,23,24)
InChIKeyVNBJSEYMIBFUBF-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.18
Rot. Bonds5

About 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91788536) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91788536
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(NCC2(c3ccccc3)CCOCC2)cc(C2CC(O)C2)n1
InChIInChI=1S/C21H27N3O2/c1-15-23-19(16-11-18(25)12-16)13-20(24-15)22-14-21(7-9-26-10-8-21)17-5-3-2-4-6-17/h2-6,13,16,18,25H,7-12,14H2,1H3,(H,22,23,24)
InChIKeyVNBJSEYMIBFUBF-UHFFFAOYSA-N
XLogP3.18
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91788536) is 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol is Cc1nc(NCC2(c3ccccc3)CCOCC2)cc(C2CC(O)C2)n1.
What is the InChIKey of 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is VNBJSEYMIBFUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-23-19(16-11-18(25)12-16)13-20(24-15)22-14-21(7-9-26-10-8-21)17-5-3-2-4-6-17/h2-6,13,16,18,25H,7-12,14H2,1H3,(H,22,23,24).
What are the key properties of 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 353.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-[(4-phenyloxan-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91788536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).