N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine

C21H22N4O2 — CID 21004066

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
SMILESc1ccc2c(NCc3ccc4c(c3)OCO4)nc(CN3CCCC3)nc2c1
InChIInChI=1S/C21H22N4O2/c1-2-6-17-16(5-1)21(24-20(23-17)13-25-9-3-4-10-25)22-12-15-7-8-18-19(11-15)27-14-26-18/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,22,23,24)
InChIKeyOSYHBWNOEQHPRI-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.57
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine (PubChem CID 21004066) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
PubChem CID21004066
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
SMILESc1ccc2c(NCc3ccc4c(c3)OCO4)nc(CN3CCCC3)nc2c1
InChIInChI=1S/C21H22N4O2/c1-2-6-17-16(5-1)21(24-20(23-17)13-25-9-3-4-10-25)22-12-15-7-8-18-19(11-15)27-14-26-18/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,22,23,24)
InChIKeyOSYHBWNOEQHPRI-UHFFFAOYSA-N
XLogP3.57
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
N-[(4-fluorophenyl)methyl]-2-(piperidin-1-ylmethyl)quinazolin-4-amine
CID 118722361
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963314
N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine
CID 33286552
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004071
1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone
CID 58808887
4-[[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]amino]methyl]benzenesulfonamide
CID 21004190
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012207
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
N-[(4-fluorophenyl)methyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004285
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965007

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine (CID 21004066) is N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine is c1ccc2c(NCc3ccc4c(c3)OCO4)nc(CN3CCCC3)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine?
The InChIKey is OSYHBWNOEQHPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-6-17-16(5-1)21(24-20(23-17)13-25-9-3-4-10-25)22-12-15-7-8-18-19(11-15)27-14-26-18/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine has a molecular weight of 362.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 21004066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).