(Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide

C19H17Cl2N5O — CID 142253434

IUPAC(Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide
SMILESNC(/C=C\O)=N\CCNc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C19H17Cl2N5O/c20-12-5-6-13(15(21)11-12)19-25-16-4-2-1-3-14(16)18(26-19)24-9-8-23-17(22)7-10-27/h1-7,10-11,27H,8-9H2,(H2,22,23)(H,24,25,26)/b10-7-
InChIKeyIOYOTXQTEMJRHP-YFHOEESVSA-N
MW402.29 g/mol
LogP4.44
Rot. Bonds6

About (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide

(Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide (PubChem CID 142253434) has the molecular formula C19H17Cl2N5O and a molecular weight of 402.29 g/mol. Its IUPAC name is (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide
PubChem CID142253434
Molecular FormulaC19H17Cl2N5O
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name(Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide
SMILESNC(/C=C\O)=N\CCNc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C19H17Cl2N5O/c20-12-5-6-13(15(21)11-12)19-25-16-4-2-1-3-14(16)18(26-19)24-9-8-23-17(22)7-10-27/h1-7,10-11,27H,8-9H2,(H2,22,23)(H,24,25,26)/b10-7-
InChIKeyIOYOTXQTEMJRHP-YFHOEESVSA-N
XLogP4.44
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide?
The IUPAC name of (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide (CID 142253434) is (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide.
What is the SMILES notation for (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide?
The canonical SMILES for (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide is NC(/C=C\O)=N\CCNc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12.
What is the InChIKey of (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide?
The InChIKey is IOYOTXQTEMJRHP-YFHOEESVSA-N. The full InChI is InChI=1S/C19H17Cl2N5O/c20-12-5-6-13(15(21)11-12)19-25-16-4-2-1-3-14(16)18(26-19)24-9-8-23-17(22)7-10-27/h1-7,10-11,27H,8-9H2,(H2,22,23)(H,24,25,26)/b10-7-.
What are the key properties of (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide?
(Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide has a molecular weight of 402.29 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethyl]-3-hydroxyprop-2-enimidamide is sourced from PubChem (CID 142253434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).