N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C19H26N6O3 — CID 72892611

IUPACN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESCc1cc(C[C@@H]2COC[C@@H]2NC(=O)CN2CCN(c3ncccn3)CC2)on1
InChIInChI=1S/C19H26N6O3/c1-14-9-16(28-23-14)10-15-12-27-13-17(15)22-18(26)11-24-5-7-25(8-6-24)19-20-3-2-4-21-19/h2-4,9,15,17H,5-8,10-13H2,1H3,(H,22,26)/t15-,17+/m1/s1
InChIKeyOEUSTLLSVHEJFL-WBVHZDCISA-N
MW386.46 g/mol
LogP0.27
Rot. Bonds6

About N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 72892611) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID72892611
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC NameN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESCc1cc(C[C@@H]2COC[C@@H]2NC(=O)CN2CCN(c3ncccn3)CC2)on1
InChIInChI=1S/C19H26N6O3/c1-14-9-16(28-23-14)10-15-12-27-13-17(15)22-18(26)11-24-5-7-25(8-6-24)19-20-3-2-4-21-19/h2-4,9,15,17H,5-8,10-13H2,1H3,(H,22,26)/t15-,17+/m1/s1
InChIKeyOEUSTLLSVHEJFL-WBVHZDCISA-N
XLogP0.27
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 72892611) is N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)CN2CCN(c3ncccn3)CC2)on1.
What is the InChIKey of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is OEUSTLLSVHEJFL-WBVHZDCISA-N. The full InChI is InChI=1S/C19H26N6O3/c1-14-9-16(28-23-14)10-15-12-27-13-17(15)22-18(26)11-24-5-7-25(8-6-24)19-20-3-2-4-21-19/h2-4,9,15,17H,5-8,10-13H2,1H3,(H,22,26)/t15-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 386.46 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 72892611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).