(2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol

C17H19ClN4O — CID 143569346

IUPAC(2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol
SMILESC=C(Cl)/C=C(C(\O)=C/C)/c1nc(NCCN)c2ccccc2n1
InChIInChI=1S/C17H19ClN4O/c1-3-15(23)13(10-11(2)18)17-21-14-7-5-4-6-12(14)16(22-17)20-9-8-19/h3-7,10,23H,2,8-9,19H2,1H3,(H,20,21,22)/b13-10+,15-3-
InChIKeySWLHGMXBNFPWFM-FHHHVOGJSA-N
MW330.82 g/mol
LogP3.60
Rot. Bonds6

About (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol

(2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol (PubChem CID 143569346) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol
PubChem CID143569346
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name(2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol
SMILESC=C(Cl)/C=C(C(\O)=C/C)/c1nc(NCCN)c2ccccc2n1
InChIInChI=1S/C17H19ClN4O/c1-3-15(23)13(10-11(2)18)17-21-14-7-5-4-6-12(14)16(22-17)20-9-8-19/h3-7,10,23H,2,8-9,19H2,1H3,(H,20,21,22)/b13-10+,15-3-
InChIKeySWLHGMXBNFPWFM-FHHHVOGJSA-N
XLogP3.60
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-(4-ethoxy-3-methylquinolin-2-yl)ethane-1,2-diamine
CID 6425207
4-(2-butoxyethylamino)quinazoline-2-carboxylic acid
CID 63867859
N'-(2-methylquinolin-4-yl)ethane-1,2-diamine;dihydrochloride
CID 46735889
4-(4-hydroxypentylamino)quinazoline-2-carboxylic acid
CID 106136485
4-[2-(diethylamino)ethylamino]quinazoline-2-carboxylic acid
CID 62407799
(3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol
CID 143569431
4-(6-hydroxyhexylamino)quinazoline-2-carboxylic acid
CID 107853406
4-(2,2-dimethylpropylamino)quinazoline-2-carboxylic acid
CID 63867718
2-N-(4-chlorophenyl)-4-N-(3-methoxypropyl)quinazoline-2,4-diamine
CID 91963152
4-(methylamino)quinazoline-2-carboxylic acid
CID 63867097
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865
2-phenyl-N-propylquinazolin-4-amine
CID 10244508

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol?
The IUPAC name of (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol (CID 143569346) is (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol is C=C(Cl)/C=C(C(\O)=C/C)/c1nc(NCCN)c2ccccc2n1.
What is the InChIKey of (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol?
The InChIKey is SWLHGMXBNFPWFM-FHHHVOGJSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-3-15(23)13(10-11(2)18)17-21-14-7-5-4-6-12(14)16(22-17)20-9-8-19/h3-7,10,23H,2,8-9,19H2,1H3,(H,20,21,22)/b13-10+,15-3-.
What are the key properties of (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol?
(2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol has a molecular weight of 330.82 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol is sourced from PubChem (CID 143569346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).