2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one

C20H30N4O2 — CID 164616780

IUPAC2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1CCOC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C20H30N4O2/c1-5-18(23-12-14(2)21-15(3)13-23)19-22-17-9-7-6-8-16(17)20(25)24(19)10-11-26-4/h6-9,14-15,18,21H,5,10-13H2,1-4H3/t14-,15+,18?
InChIKeyHBEVZXFWJGWAEM-MVVMVCHASA-N
MW358.49 g/mol
LogP2.18
Rot. Bonds6

About 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one

2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 164616780) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID164616780
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1CCOC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C20H30N4O2/c1-5-18(23-12-14(2)21-15(3)13-23)19-22-17-9-7-6-8-16(17)20(25)24(19)10-11-26-4/h6-9,14-15,18,21H,5,10-13H2,1-4H3/t14-,15+,18?
InChIKeyHBEVZXFWJGWAEM-MVVMVCHASA-N
XLogP2.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one (CID 164616780) is 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one is CCC(c1nc2ccccc2c(=O)n1CCOC)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is HBEVZXFWJGWAEM-MVVMVCHASA-N. The full InChI is InChI=1S/C20H30N4O2/c1-5-18(23-12-14(2)21-15(3)13-23)19-22-17-9-7-6-8-16(17)20(25)24(19)10-11-26-4/h6-9,14-15,18,21H,5,10-13H2,1-4H3/t14-,15+,18?.
What are the key properties of 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one?
2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 358.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 164616780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).