4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline

C20H19FN4O2 — CID 24742053

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline
SMILESFc1ccc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIInChI=1S/C20H19FN4O2/c21-15-2-3-17-16(10-15)20(23-12-22-17)25-7-5-24(6-8-25)11-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10,12H,5-8,11,13H2
InChIKeyMHIYUMQBJVJOJA-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.82
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline (PubChem CID 24742053) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline
PubChem CID24742053
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline
SMILESFc1ccc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIInChI=1S/C20H19FN4O2/c21-15-2-3-17-16(10-15)20(23-12-22-17)25-7-5-24(6-8-25)11-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10,12H,5-8,11,13H2
InChIKeyMHIYUMQBJVJOJA-UHFFFAOYSA-N
XLogP2.82
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethylquinazoline
CID 21002637
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
3-[[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 71995970
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
6-fluoro-4-[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]quinazoline
CID 166605531
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
CID 1277328
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542651
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-fluoroquinazoline
CID 78901448

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline (CID 24742053) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline is Fc1ccc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline?
The InChIKey is MHIYUMQBJVJOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c21-15-2-3-17-16(10-15)20(23-12-22-17)25-7-5-24(6-8-25)11-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10,12H,5-8,11,13H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline has a molecular weight of 366.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline is sourced from PubChem (CID 24742053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).