4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline

C22H24N4O4 — CID 21002962

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIInChI=1S/C22H24N4O4/c1-27-19-10-16-17(11-20(19)28-2)23-13-24-22(16)26-7-5-25(6-8-26)12-15-3-4-18-21(9-15)30-14-29-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3
InChIKeyOWTMYUYGJWDVMP-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.70
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline (PubChem CID 21002962) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
PubChem CID21002962
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIInChI=1S/C22H24N4O4/c1-27-19-10-16-17(11-20(19)28-2)23-13-24-22(16)26-7-5-25(6-8-26)12-15-3-4-18-21(9-15)30-14-29-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3
InChIKeyOWTMYUYGJWDVMP-UHFFFAOYSA-N
XLogP2.70
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethylquinazoline
CID 21002637
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 177373905
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline
CID 24742053
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19153651
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
CID 22541749
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methoxy-5H-pyrimido[5,4-b]indole
CID 663146
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine
CID 19152512
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline (CID 21002962) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline is COc1cc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2cc1OC.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline?
The InChIKey is OWTMYUYGJWDVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-27-19-10-16-17(11-20(19)28-2)23-13-24-22(16)26-7-5-25(6-8-26)12-15-3-4-18-21(9-15)30-14-29-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline has a molecular weight of 408.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline is sourced from PubChem (CID 21002962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).