N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide

C21H22N6O4 — CID 78150731

IUPACN-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide
SMILESCn1ccnc1CN1C(=O)COC(c2ccc(NC(=O)c3cnccn3)cc2)C1CO
InChIInChI=1S/C21H22N6O4/c1-26-9-8-24-18(26)11-27-17(12-28)20(31-13-19(27)29)14-2-4-15(5-3-14)25-21(30)16-10-22-6-7-23-16/h2-10,17,20,28H,11-13H2,1H3,(H,25,30)
InChIKeyVHJJEYDAOHFCME-UHFFFAOYSA-N
MW422.45 g/mol
LogP0.92
Rot. Bonds6

About N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide

N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide (PubChem CID 78150731) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide
PubChem CID78150731
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC NameN-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide
SMILESCn1ccnc1CN1C(=O)COC(c2ccc(NC(=O)c3cnccn3)cc2)C1CO
InChIInChI=1S/C21H22N6O4/c1-26-9-8-24-18(26)11-27-17(12-28)20(31-13-19(27)29)14-2-4-15(5-3-14)25-21(30)16-10-22-6-7-23-16/h2-10,17,20,28H,11-13H2,1H3,(H,25,30)
InChIKeyVHJJEYDAOHFCME-UHFFFAOYSA-N
XLogP0.92
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide (CID 78150731) is N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide is Cn1ccnc1CN1C(=O)COC(c2ccc(NC(=O)c3cnccn3)cc2)C1CO.
What is the InChIKey of N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide?
The InChIKey is VHJJEYDAOHFCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-26-9-8-24-18(26)11-27-17(12-28)20(31-13-19(27)29)14-2-4-15(5-3-14)25-21(30)16-10-22-6-7-23-16/h2-10,17,20,28H,11-13H2,1H3,(H,25,30).
What are the key properties of N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide?
N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 78150731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).