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

C19H21ClN4O — CID 122317790

IUPAC(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)/C=C/c2ccccc2Cl)n1
InChIInChI=1S/C19H21ClN4O/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+
InChIKeyYHNDMLFMNHIOED-CMDGGOBGSA-N
MW356.86 g/mol
LogP3.37
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 122317790) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID122317790
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)/C=C/c2ccccc2Cl)n1
InChIInChI=1S/C19H21ClN4O/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+
InChIKeyYHNDMLFMNHIOED-CMDGGOBGSA-N
XLogP3.37
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.37
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-chlorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318190
(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122317929
(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318327
(E)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-phenylprop-2-enamide
CID 71807450
(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide
CID 122255066
(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318746
3-(2-chlorophenyl)-5-methyl-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 122318020
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]naphthalene-2-carboxamide
CID 122318067
(E)-3-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19328842
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyrimidine-2-carboxamide
CID 121137147
(E)-3-(2-methylphenyl)-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]prop-2-enamide
CID 122352919
1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318115

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (CID 122317790) is (E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is Cc1cc(N2CCCC2)nc(CNC(=O)/C=C/c2ccccc2Cl)n1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is YHNDMLFMNHIOED-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21ClN4O/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-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 356.86 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 122317790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).