2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine

C21H25N5O5 — CID 21183886

IUPAC2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2c(NCc3ccc4c(c3)OCO4)nc(NCCN)nc2c(OC)c1OC
InChIInChI=1S/C21H25N5O5/c1-27-16-9-13-17(19(29-3)18(16)28-2)25-21(23-7-6-22)26-20(13)24-10-12-4-5-14-15(8-12)31-11-30-14/h4-5,8-9H,6-7,10-11,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyNKVFIFSDOCWJGB-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.37
Rot. Bonds9

About 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine

2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine (PubChem CID 21183886) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine
PubChem CID21183886
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2c(NCc3ccc4c(c3)OCO4)nc(NCCN)nc2c(OC)c1OC
InChIInChI=1S/C21H25N5O5/c1-27-16-9-13-17(19(29-3)18(16)28-2)25-21(23-7-6-22)26-20(13)24-10-12-4-5-14-15(8-12)31-11-30-14/h4-5,8-9H,6-7,10-11,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyNKVFIFSDOCWJGB-UHFFFAOYSA-N
XLogP2.37
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
N-(1,3-benzodioxol-5-ylmethyl)-6,8-dimethoxyquinazolin-4-amine
CID 10065791
4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine
CID 150246554
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)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 117092333
ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate
CID 21184034
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-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166185
6,7,8-trimethoxy-N-[(4-methoxy-3-prop-2-enylphenyl)methyl]quinazolin-4-amine
CID 18796676
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine?
The IUPAC name of 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine (CID 21183886) is 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine?
The canonical SMILES for 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine is COc1cc2c(NCc3ccc4c(c3)OCO4)nc(NCCN)nc2c(OC)c1OC.
What is the InChIKey of 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine?
The InChIKey is NKVFIFSDOCWJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-27-16-9-13-17(19(29-3)18(16)28-2)25-21(23-7-6-22)26-20(13)24-10-12-4-5-14-15(8-12)31-11-30-14/h4-5,8-9H,6-7,10-11,22H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine?
2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine has a molecular weight of 427.46 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 21183886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).