(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

CID 4055067
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CID 877998
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CID 137333967
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CID 71560296
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CID 667302
CID 667302
CID 56679775
CID 56679775
CID 2817025
CID 2817025
CID 664248
CID 664248
CID 3237504
CID 3237504
CID 3601490
CID 3601490
CID 9967928
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CID 10149633
CID 10149633

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).