3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one

C21H26N6O2 — CID 126898859

IUPAC3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
SMILESCC(C)c1nccc(N2CCN(c3ccc4c(=O)n(CCO)cnc4c3)CC2)n1
InChIInChI=1S/C21H26N6O2/c1-15(2)20-22-6-5-19(24-20)26-9-7-25(8-10-26)16-3-4-17-18(13-16)23-14-27(11-12-28)21(17)29/h3-6,13-15,28H,7-12H2,1-2H3
InChIKeyHQRYWVIXNPLLAW-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.63
Rot. Bonds5

About 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one

3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898859) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898859
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
SMILESCC(C)c1nccc(N2CCN(c3ccc4c(=O)n(CCO)cnc4c3)CC2)n1
InChIInChI=1S/C21H26N6O2/c1-15(2)20-22-6-5-19(24-20)26-9-7-25(8-10-26)16-3-4-17-18(13-16)23-14-27(11-12-28)21(17)29/h3-6,13-15,28H,7-12H2,1-2H3
InChIKeyHQRYWVIXNPLLAW-UHFFFAOYSA-N
XLogP1.63
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-hydroxyethyl)-7-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]quinazolin-4-one
CID 126898638
3-(2-hydroxyethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-one
CID 126898623
3-(2-hydroxyethyl)-7-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898635
3-(2-hydroxyethyl)-7-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126898605
3-(2-hydroxyethyl)-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-one
CID 126898641
3-(cyclopropylmethyl)-7-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126897750
7-[4-(2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898220
3-(2-hydroxyethyl)-7-[4-[(1-methyl-6-oxopyridazin-3-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898729
7-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898540
3-(2-hydroxyethyl)-7-[4-(4-methylcyclohexanecarbonyl)piperazin-1-yl]quinazolin-4-one
CID 126898597
3-(2-hydroxyethyl)-7-[4-[2-(3-methylimidazol-4-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898790
3-(2-hydroxyethyl)-7-[4-[2-(2-oxopyrazin-1-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898736

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one (CID 126898859) is 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one is CC(C)c1nccc(N2CCN(c3ccc4c(=O)n(CCO)cnc4c3)CC2)n1.
What is the InChIKey of 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is HQRYWVIXNPLLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15(2)20-22-6-5-19(24-20)26-9-7-25(8-10-26)16-3-4-17-18(13-16)23-14-27(11-12-28)21(17)29/h3-6,13-15,28H,7-12H2,1-2H3.
What are the key properties of 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 394.48 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).