N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide

C18H16F2N6O2 — CID 171497044

IUPACN-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
SMILESCc1nc(C#N)cnc1[C@H](C)NC(=O)CN1Cc2c(ccc(F)c2F)NC1=O
InChIInChI=1S/C18H16F2N6O2/c1-9-17(22-6-11(5-21)23-9)10(2)24-15(27)8-26-7-12-14(25-18(26)28)4-3-13(19)16(12)20/h3-4,6,10H,7-8H2,1-2H3,(H,24,27)(H,25,28)/t10-/m0/s1
InChIKeyXHJQEYXBHBUOLB-JTQLQIEISA-N
MW386.36 g/mol
LogP2.16
Rot. Bonds4

About N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide

N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide (PubChem CID 171497044) has the molecular formula C18H16F2N6O2 and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
PubChem CID171497044
Molecular FormulaC18H16F2N6O2
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC NameN-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
SMILESCc1nc(C#N)cnc1[C@H](C)NC(=O)CN1Cc2c(ccc(F)c2F)NC1=O
InChIInChI=1S/C18H16F2N6O2/c1-9-17(22-6-11(5-21)23-9)10(2)24-15(27)8-26-7-12-14(25-18(26)28)4-3-13(19)16(12)20/h3-4,6,10H,7-8H2,1-2H3,(H,24,27)(H,25,28)/t10-/m0/s1
InChIKeyXHJQEYXBHBUOLB-JTQLQIEISA-N
XLogP2.16
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide (CID 171497044) is N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide is Cc1nc(C#N)cnc1[C@H](C)NC(=O)CN1Cc2c(ccc(F)c2F)NC1=O.
What is the InChIKey of N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The InChIKey is XHJQEYXBHBUOLB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F2N6O2/c1-9-17(22-6-11(5-21)23-9)10(2)24-15(27)8-26-7-12-14(25-18(26)28)4-3-13(19)16(12)20/h3-4,6,10H,7-8H2,1-2H3,(H,24,27)(H,25,28)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide has a molecular weight of 386.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide is sourced from PubChem (CID 171497044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).