6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine

C18H22ClN5OS — CID 126465130

IUPAC6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine
SMILESCOCCNc1nc(CN(C)C(C)c2nccs2)nc2ccc(Cl)cc12
InChIInChI=1S/C18H22ClN5OS/c1-12(18-21-7-9-26-18)24(2)11-16-22-15-5-4-13(19)10-14(15)17(23-16)20-6-8-25-3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,22,23)
InChIKeyQGJJLKHEPKCRDW-UHFFFAOYSA-N
MW391.93 g/mol
LogP3.99
Rot. Bonds8

About 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine

6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine (PubChem CID 126465130) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine
PubChem CID126465130
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC Name6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine
SMILESCOCCNc1nc(CN(C)C(C)c2nccs2)nc2ccc(Cl)cc12
InChIInChI=1S/C18H22ClN5OS/c1-12(18-21-7-9-26-18)24(2)11-16-22-15-5-4-13(19)10-14(15)17(23-16)20-6-8-25-3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,22,23)
InChIKeyQGJJLKHEPKCRDW-UHFFFAOYSA-N
XLogP3.99
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine?
The IUPAC name of 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine (CID 126465130) is 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine?
The canonical SMILES for 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine is COCCNc1nc(CN(C)C(C)c2nccs2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine?
The InChIKey is QGJJLKHEPKCRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5OS/c1-12(18-21-7-9-26-18)24(2)11-16-22-15-5-4-13(19)10-14(15)17(23-16)20-6-8-25-3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,22,23).
What are the key properties of 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine?
6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine has a molecular weight of 391.93 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methoxyethyl)-2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]quinazolin-4-amine is sourced from PubChem (CID 126465130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).