(E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one

C24H20N4O2 — CID 71570957

IUPAC(E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2cnc(N)nc2C)cc1
InChIInChI=1S/C24H20N4O2/c1-15-20(14-26-24(25)27-15)23(29)12-11-22-19(16-7-9-18(30-2)10-8-16)13-17-5-3-4-6-21(17)28-22/h3-14H,1-2H3,(H2,25,26,27)/b12-11+
InChIKeyRKKZUPQOPMBAMM-VAWYXSNFSA-N
MW396.45 g/mol
LogP4.49
Rot. Bonds5

About (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one

(E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one (PubChem CID 71570957) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
PubChem CID71570957
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name(E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2cnc(N)nc2C)cc1
InChIInChI=1S/C24H20N4O2/c1-15-20(14-26-24(25)27-15)23(29)12-11-22-19(16-7-9-18(30-2)10-8-16)13-17-5-3-4-6-21(17)28-22/h3-14H,1-2H3,(H2,25,26,27)/b12-11+
InChIKeyRKKZUPQOPMBAMM-VAWYXSNFSA-N
XLogP4.49
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 10935131
2-ethenyl-3-(3-methoxyphenyl)quinoline
CID 68639681
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
3-amino-N-(2-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155927840
tert-butyl N-[2-[3-(4-methoxyphenyl)quinolin-2-yl]ethyl]carbamate
CID 69031799
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
3-(2-methoxyquinolin-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 171935667
2-amino-N-[(4-methoxyphenyl)methyl]-N-quinolin-3-ylpyrimidine-5-carboxamide
CID 118961847
3-amino-N-(4-methoxyphenyl)-6-methyl-5-[(E)-3-phenylprop-2-enoyl]thieno[2,3-b]pyridine-2-carboxamide
CID 155927135
2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
(E)-1-(3-methoxyphenyl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 9028030

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one (CID 71570957) is (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one is COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2cnc(N)nc2C)cc1.
What is the InChIKey of (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The InChIKey is RKKZUPQOPMBAMM-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-15-20(14-26-24(25)27-15)23(29)12-11-22-19(16-7-9-18(30-2)10-8-16)13-17-5-3-4-6-21(17)28-22/h3-14H,1-2H3,(H2,25,26,27)/b12-11+.
What are the key properties of (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
(E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one has a molecular weight of 396.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-4-methylpyrimidin-5-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 71570957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).