2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one

C21H23N5O2 — CID 162370455

IUPAC2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one
SMILESCc1cccc(N2CCN(C(=O)CCC3=NC(=O)C4C=CC=CC4=N3)CC2)n1
InChIInChI=1S/C21H23N5O2/c1-15-5-4-8-19(22-15)25-11-13-26(14-12-25)20(27)10-9-18-23-17-7-3-2-6-16(17)21(28)24-18/h2-8,16H,9-14H2,1H3
InChIKeyOBFKXLCDCIJILD-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.94
Rot. Bonds4

About 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one

2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one (PubChem CID 162370455) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one
PubChem CID162370455
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one
SMILESCc1cccc(N2CCN(C(=O)CCC3=NC(=O)C4C=CC=CC4=N3)CC2)n1
InChIInChI=1S/C21H23N5O2/c1-15-5-4-8-19(22-15)25-11-13-26(14-12-25)20(27)10-9-18-23-17-7-3-2-6-16(17)21(28)24-18/h2-8,16H,9-14H2,1H3
InChIKeyOBFKXLCDCIJILD-UHFFFAOYSA-N
XLogP1.94
TPSA78.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one (CID 162370455) is 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one is Cc1cccc(N2CCN(C(=O)CCC3=NC(=O)C4C=CC=CC4=N3)CC2)n1.
What is the InChIKey of 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one?
The InChIKey is OBFKXLCDCIJILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15-5-4-8-19(22-15)25-11-13-26(14-12-25)20(27)10-9-18-23-17-7-3-2-6-16(17)21(28)24-18/h2-8,16H,9-14H2,1H3.
What are the key properties of 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one?
2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one has a molecular weight of 377.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazolin-4-one is sourced from PubChem (CID 162370455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).