N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine

C20H21N3O6 — CID 21184047

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
SMILESCOc1cc2c(OC)nc(NCc3ccc4c(c3)OCO4)nc2c(OC)c1OC
InChIInChI=1S/C20H21N3O6/c1-24-15-8-12-16(18(26-3)17(15)25-2)22-20(23-19(12)27-4)21-9-11-5-6-13-14(7-11)29-10-28-13/h5-8H,9-10H2,1-4H3,(H,21,22,23)
InChIKeyIANWOHAKXQSZRC-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.01
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine (PubChem CID 21184047) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
PubChem CID21184047
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
SMILESCOc1cc2c(OC)nc(NCc3ccc4c(c3)OCO4)nc2c(OC)c1OC
InChIInChI=1S/C20H21N3O6/c1-24-15-8-12-16(18(26-3)17(15)25-2)22-20(23-19(12)27-4)21-9-11-5-6-13-14(7-11)29-10-28-13/h5-8H,9-10H2,1-4H3,(H,21,22,23)
InChIKeyIANWOHAKXQSZRC-UHFFFAOYSA-N
XLogP3.01
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine
CID 21183886
4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine
CID 150246554
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
N-(1,3-benzodioxol-5-ylmethyl)-6,8-dimethoxyquinazolin-4-amine
CID 10065791
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295
N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 117092333
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62905602

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine (CID 21184047) is N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine is COc1cc2c(OC)nc(NCc3ccc4c(c3)OCO4)nc2c(OC)c1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine?
The InChIKey is IANWOHAKXQSZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-24-15-8-12-16(18(26-3)17(15)25-2)22-20(23-19(12)27-4)21-9-11-5-6-13-14(7-11)29-10-28-13/h5-8H,9-10H2,1-4H3,(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine has a molecular weight of 399.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine is sourced from PubChem (CID 21184047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).