N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide

C22H22N4O3 — CID 46886477

IUPACN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)OCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-3-26(21(27)17-9-10-18-19(13-17)29-14-28-18)20-11-12-23-22(25-20)24-15(2)16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyDREOUPUURXFLBM-HNNXBMFYSA-N
MW390.44 g/mol
LogP4.05
Rot. Bonds6

About N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide

N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46886477) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID46886477
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)OCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-3-26(21(27)17-9-10-18-19(13-17)29-14-28-18)20-11-12-23-22(25-20)24-15(2)16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyDREOUPUURXFLBM-HNNXBMFYSA-N
XLogP4.05
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide 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 N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 46886477) is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide is CCN(C(=O)c1ccc2c(c1)OCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DREOUPUURXFLBM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-26(21(27)17-9-10-18-19(13-17)29-14-28-18)20-11-12-23-22(25-20)24-15(2)16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46886477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).