[2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone

C22H29N5O3 — CID 166858456

IUPAC[2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
SMILESCC(C)Oc1cc(CNc2ncc(C(=O)N3CCCOC3)cn2)cc(N2CCC2)c1
InChIInChI=1S/C22H29N5O3/c1-16(2)30-20-10-17(9-19(11-20)26-5-3-6-26)12-23-22-24-13-18(14-25-22)21(28)27-7-4-8-29-15-27/h9-11,13-14,16H,3-8,12,15H2,1-2H3,(H,23,24,25)
InChIKeyKFJPRSZIWANVPI-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.91
Rot. Bonds7

About [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone

[2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone (PubChem CID 166858456) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone.

Molecular Properties

Compound Name[2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
PubChem CID166858456
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name[2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
SMILESCC(C)Oc1cc(CNc2ncc(C(=O)N3CCCOC3)cn2)cc(N2CCC2)c1
InChIInChI=1S/C22H29N5O3/c1-16(2)30-20-10-17(9-19(11-20)26-5-3-6-26)12-23-22-24-13-18(14-25-22)21(28)27-7-4-8-29-15-27/h9-11,13-14,16H,3-8,12,15H2,1-2H3,(H,23,24,25)
InChIKeyKFJPRSZIWANVPI-UHFFFAOYSA-N
XLogP2.91
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
The IUPAC name of [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone (CID 166858456) is [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone.
What is the SMILES notation for [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
The canonical SMILES for [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone is CC(C)Oc1cc(CNc2ncc(C(=O)N3CCCOC3)cn2)cc(N2CCC2)c1.
What is the InChIKey of [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
The InChIKey is KFJPRSZIWANVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16(2)30-20-10-17(9-19(11-20)26-5-3-6-26)12-23-22-24-13-18(14-25-22)21(28)27-7-4-8-29-15-27/h9-11,13-14,16H,3-8,12,15H2,1-2H3,(H,23,24,25).
What are the key properties of [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
[2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone has a molecular weight of 411.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(azetidin-1-yl)-5-propan-2-yloxyphenyl]methylamino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone is sourced from PubChem (CID 166858456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).