(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide

C19H21FN4O — CID 122317929

IUPAC(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)/C=C/c2ccccc2F)n1
InChIInChI=1S/C19H21FN4O/c1-14-12-18(24-10-4-5-11-24)23-17(22-14)13-21-19(25)9-8-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,21,25)/b9-8+
InChIKeyOJGJCWPPGATRAH-CMDGGOBGSA-N
MW340.40 g/mol
LogP2.85
Rot. Bonds5

About (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 122317929) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID122317929
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)/C=C/c2ccccc2F)n1
InChIInChI=1S/C19H21FN4O/c1-14-12-18(24-10-4-5-11-24)23-17(22-14)13-21-19(25)9-8-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,21,25)/b9-8+
InChIKeyOJGJCWPPGATRAH-CMDGGOBGSA-N
XLogP2.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318327
(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122317790
(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318190
(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 122322339
(E)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-phenylprop-2-enamide
CID 71807450
(E)-3-(2-fluorophenyl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318884
(E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318606
2,3,4-trifluoro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318276
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]naphthalene-2-carboxamide
CID 122318067
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 71807389
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 122317676
2-methyl-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122318233

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (CID 122317929) is (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is Cc1cc(N2CCCC2)nc(CNC(=O)/C=C/c2ccccc2F)n1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is OJGJCWPPGATRAH-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-14-12-18(24-10-4-5-11-24)23-17(22-14)13-21-19(25)9-8-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,21,25)/b9-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 340.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 122317929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).