2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine

C21H25N5O — CID 128993386

IUPAC2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1Nc1ccnc(Cc2ccccc2)n1
InChIInChI=1S/C21H25N5O/c1-2-26-13-12-23-21(26)20-17(9-6-14-27-20)24-18-10-11-22-19(25-18)15-16-7-4-3-5-8-16/h3-5,7-8,10-13,17,20H,2,6,9,14-15H2,1H3,(H,22,24,25)/t17-,20-/m0/s1
InChIKeyOFXYRPRIAYXLRL-PXNSSMCTSA-N
MW363.47 g/mol
LogP3.62
Rot. Bonds6

About 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine

2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine (PubChem CID 128993386) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine
PubChem CID128993386
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1Nc1ccnc(Cc2ccccc2)n1
InChIInChI=1S/C21H25N5O/c1-2-26-13-12-23-21(26)20-17(9-6-14-27-20)24-18-10-11-22-19(25-18)15-16-7-4-3-5-8-16/h3-5,7-8,10-13,17,20H,2,6,9,14-15H2,1H3,(H,22,24,25)/t17-,20-/m0/s1
InChIKeyOFXYRPRIAYXLRL-PXNSSMCTSA-N
XLogP3.62
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine 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-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine (CID 128993386) is 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine is CCn1ccnc1[C@H]1OCCC[C@@H]1Nc1ccnc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine?
The InChIKey is OFXYRPRIAYXLRL-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H25N5O/c1-2-26-13-12-23-21(26)20-17(9-6-14-27-20)24-18-10-11-22-19(25-18)15-16-7-4-3-5-8-16/h3-5,7-8,10-13,17,20H,2,6,9,14-15H2,1H3,(H,22,24,25)/t17-,20-/m0/s1.
What are the key properties of 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine?
2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine has a molecular weight of 363.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 128993386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).