1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol

C19H23FN4O2 — CID 119071089

IUPAC1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
SMILESCc1cc(CNc2cc(C3CCOC3)nc(N3CC(O)C3)n2)ccc1F
InChIInChI=1S/C19H23FN4O2/c1-12-6-13(2-3-16(12)20)8-21-18-7-17(14-4-5-26-11-14)22-19(23-18)24-9-15(25)10-24/h2-3,6-7,14-15,25H,4-5,8-11H2,1H3,(H,21,22,23)
InChIKeyQAVMPAMIZSGESW-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.22
Rot. Bonds5

About 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol

1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol (PubChem CID 119071089) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
PubChem CID119071089
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
SMILESCc1cc(CNc2cc(C3CCOC3)nc(N3CC(O)C3)n2)ccc1F
InChIInChI=1S/C19H23FN4O2/c1-12-6-13(2-3-16(12)20)8-21-18-7-17(14-4-5-26-11-14)22-19(23-18)24-9-15(25)10-24/h2-3,6-7,14-15,25H,4-5,8-11H2,1H3,(H,21,22,23)
InChIKeyQAVMPAMIZSGESW-UHFFFAOYSA-N
XLogP2.22
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol (CID 119071089) is 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol is Cc1cc(CNc2cc(C3CCOC3)nc(N3CC(O)C3)n2)ccc1F.
What is the InChIKey of 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is QAVMPAMIZSGESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-12-6-13(2-3-16(12)20)8-21-18-7-17(14-4-5-26-11-14)22-19(23-18)24-9-15(25)10-24/h2-3,6-7,14-15,25H,4-5,8-11H2,1H3,(H,21,22,23).
What are the key properties of 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 358.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluoro-3-methylphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 119071089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).