5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one

C15H20ClN5O — CID 155183311

IUPAC5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one
SMILESCN[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C15H20ClN5O/c1-10(17-2)14-19-12-5-3-4-11(16)13(12)15(22)21(14)20-8-6-18-7-9-20/h3-5,10,17-18H,6-9H2,1-2H3/t10-/m0/s1
InChIKeyAWZOPMVUEWMFNP-JTQLQIEISA-N
MW321.81 g/mol
LogP0.87
Rot. Bonds3

About 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one

5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one (PubChem CID 155183311) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one
PubChem CID155183311
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one
SMILESCN[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C15H20ClN5O/c1-10(17-2)14-19-12-5-3-4-11(16)13(12)15(22)21(14)20-8-6-18-7-9-20/h3-5,10,17-18H,6-9H2,1-2H3/t10-/m0/s1
InChIKeyAWZOPMVUEWMFNP-JTQLQIEISA-N
XLogP0.87
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one (CID 155183311) is 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one is CN[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1.
What is the InChIKey of 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one?
The InChIKey is AWZOPMVUEWMFNP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-10(17-2)14-19-12-5-3-4-11(16)13(12)15(22)21(14)20-8-6-18-7-9-20/h3-5,10,17-18H,6-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one?
5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one has a molecular weight of 321.81 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one is sourced from PubChem (CID 155183311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).