phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate

C17H14N4O2 — CID 6476138

IUPACphenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate
SMILESNc1nc(N)c2cc(/C=C/C(=O)Oc3ccccc3)ccc2n1
InChIInChI=1S/C17H14N4O2/c18-16-13-10-11(6-8-14(13)20-17(19)21-16)7-9-15(22)23-12-4-2-1-3-5-12/h1-10H,(H4,18,19,20,21)/b9-7+
InChIKeyDGAFGQKBZPRSOB-VQHVLOKHSA-N
MW306.33 g/mol
LogP2.41
Rot. Bonds3

About phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate

phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate (PubChem CID 6476138) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate
PubChem CID6476138
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Namephenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate
SMILESNc1nc(N)c2cc(/C=C/C(=O)Oc3ccccc3)ccc2n1
InChIInChI=1S/C17H14N4O2/c18-16-13-10-11(6-8-14(13)20-17(19)21-16)7-9-15(22)23-12-4-2-1-3-5-12/h1-10H,(H4,18,19,20,21)/b9-7+
InChIKeyDGAFGQKBZPRSOB-VQHVLOKHSA-N
XLogP2.41
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxy-6-methylquinazolin-2-yl)guanidine
CID 600062
5-(4-Fluorophenoxy)quinazoline-2,4-diamine
CID 2824486
CID 2952997
CID 2952997
2,4-Diamino-5-(4-methylphenoxy)quinazoline
CID 4106338
5-[(2-Iodophenoxy)methyl]quinazoline-2,4-diamine
CID 6918861
6-(2-Methoxyphenyl)-4-quinazolinamine
CID 90054621
6-(3-Methoxyphenyl)quinazolin-4-amine
CID 90054634
N-(4-methoxyphenyl)-6-methylquinazolin-4-amine
CID 721008
5-((2-Fluorophenoxy)methyl)quinazoline-2,4-diamine
CID 24777136
7-(2-Ethoxy-5-methylphenyl)-6-methylquinazoline-2,4-diamine
CID 56673138
5-[(3-Fluorophenoxy)methyl]quinazoline-2,4-diamine
CID 137637328
(2,4-Diaminoquinazolin-6-yl)methyl benzoate
CID 487402

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate?
The IUPAC name of phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate (CID 6476138) is phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate.
What is the SMILES notation for phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate?
The canonical SMILES for phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate is Nc1nc(N)c2cc(/C=C/C(=O)Oc3ccccc3)ccc2n1.
What is the InChIKey of phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate?
The InChIKey is DGAFGQKBZPRSOB-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-16-13-10-11(6-8-14(13)20-17(19)21-16)7-9-15(22)23-12-4-2-1-3-5-12/h1-10H,(H4,18,19,20,21)/b9-7+.
What are the key properties of phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate?
phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate has a molecular weight of 306.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-(2,4-diaminoquinazolin-6-yl)prop-2-enoate is sourced from PubChem (CID 6476138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).