(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide

C20H17N3O — CID 46457220

IUPAC(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2cnc(-c3ccccc3)nc2)c1
InChIInChI=1S/C20H17N3O/c1-15-6-5-7-16(12-15)10-11-19(24)23-18-13-21-20(22-14-18)17-8-3-2-4-9-17/h2-14H,1H3,(H,23,24)/b11-10+
InChIKeyBCKKZZPCOMEBTQ-ZHACJKMWSA-N
MW315.38 g/mol
LogP4.10
Rot. Bonds4

About (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide

(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide (PubChem CID 46457220) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
PubChem CID46457220
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2cnc(-c3ccccc3)nc2)c1
InChIInChI=1S/C20H17N3O/c1-15-6-5-7-16(12-15)10-11-19(24)23-18-13-21-20(22-14-18)17-8-3-2-4-9-17/h2-14H,1H3,(H,23,24)/b11-10+
InChIKeyBCKKZZPCOMEBTQ-ZHACJKMWSA-N
XLogP4.10
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 134056288
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
(E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 134009273
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(E)-3-(3-methylphenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 112691304
3-[3-(3-methylphenyl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
CID 78996490
N-(3-methylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 3634035
(E)-3-(3-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 31494703
3-phenyl-N-quinolin-3-ylprop-2-enamide
CID 4000416
2-methyl-N-[4-[3-(3-methylphenyl)prop-2-enoylamino]phenyl]propanamide
CID 78773493
N,N-dimethyl-3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]benzamide
CID 33159074
(E)-N-(4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 126478080

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide (CID 46457220) is (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide is Cc1cccc(/C=C/C(=O)Nc2cnc(-c3ccccc3)nc2)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide?
The InChIKey is BCKKZZPCOMEBTQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17N3O/c1-15-6-5-7-16(12-15)10-11-19(24)23-18-13-21-20(22-14-18)17-8-3-2-4-9-17/h2-14H,1H3,(H,23,24)/b11-10+.
What are the key properties of (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide?
(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 315.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 46457220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).