2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine

C21H26N4O3 — CID 95127666

IUPAC2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine
SMILESCOc1cc([C@H](C)Nc2nc(CCN)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H26N4O3/c1-13(14-11-17(26-2)20(28-4)18(12-14)27-3)23-21-15-7-5-6-8-16(15)24-19(25-21)9-10-22/h5-8,11-13H,9-10,22H2,1-4H3,(H,23,24,25)/t13-/m0/s1
InChIKeyJTXKMCFJUPPJBA-ZDUSSCGKSA-N
MW382.46 g/mol
LogP3.33
Rot. Bonds8

About 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine

2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine (PubChem CID 95127666) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine
PubChem CID95127666
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine
SMILESCOc1cc([C@H](C)Nc2nc(CCN)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H26N4O3/c1-13(14-11-17(26-2)20(28-4)18(12-14)27-3)23-21-15-7-5-6-8-16(15)24-19(25-21)9-10-22/h5-8,11-13H,9-10,22H2,1-4H3,(H,23,24,25)/t13-/m0/s1
InChIKeyJTXKMCFJUPPJBA-ZDUSSCGKSA-N
XLogP3.33
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-aminoethyl)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine
CID 95120809
2-propyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 69312797
2-(2-aminoethyl)-N-[1-(4-methyl-2-pyridinyl)propyl]quinazolin-4-amine
CID 50958621
2-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazolin-4-amine
CID 175678331
2-(2-aminoethyl)-N-[(1R)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]quinazolin-4-amine
CID 95135430
2-(2-aminoethyl)-N-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]quinazolin-4-amine
CID 95144128
2-(2-aminoethyl)-N-(1-phenyl-2-pyrazol-1-ylethyl)quinazolin-4-amine
CID 50980828
4-N-[1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine
CID 80783257
1-(4-methoxyquinolin-2-yl)propane-1,3-diamine
CID 22640741
4-N-[1-(4-bromophenyl)ethyl]quinazoline-2,4-diamine
CID 80784422
N-butan-2-yl-2-(3,4-dimethoxyphenyl)quinazolin-4-amine
CID 23820170
2-(2-aminoethyl)-N-[2-(2-chlorophenyl)ethyl]quinazolin-4-amine
CID 50967665

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine (CID 95127666) is 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine is COc1cc([C@H](C)Nc2nc(CCN)nc3ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine?
The InChIKey is JTXKMCFJUPPJBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13(14-11-17(26-2)20(28-4)18(12-14)27-3)23-21-15-7-5-6-8-16(15)24-19(25-21)9-10-22/h5-8,11-13H,9-10,22H2,1-4H3,(H,23,24,25)/t13-/m0/s1.
What are the key properties of 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine?
2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine has a molecular weight of 382.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 95127666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).