(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C19H22N4O — CID 110091124

IUPAC(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCNc1cc(C2CCCN2C(=O)/C=C/c2ccccc2)nc(C)n1
InChIInChI=1S/C19H22N4O/c1-14-21-16(13-18(20-2)22-14)17-9-6-12-23(17)19(24)11-10-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12H2,1-2H3,(H,20,21,22)/b11-10+
InChIKeyRTQXVCFPVYWYNN-ZHACJKMWSA-N
MW322.41 g/mol
LogP3.20
Rot. Bonds4

About (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 110091124) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID110091124
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCNc1cc(C2CCCN2C(=O)/C=C/c2ccccc2)nc(C)n1
InChIInChI=1S/C19H22N4O/c1-14-21-16(13-18(20-2)22-14)17-9-6-12-23(17)19(24)11-10-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12H2,1-2H3,(H,20,21,22)/b11-10+
InChIKeyRTQXVCFPVYWYNN-ZHACJKMWSA-N
XLogP3.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.20
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)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 175652538
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334
3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171147455
[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 110113681
[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 110113693
1H-indazol-3-yl-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 124950054
2-(2-fluorophenyl)-2-methyl-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110091144
(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 125005357
(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110107615
(2,4-dimethylpyrimidin-5-yl)-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 124953053
[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 110091139
2-(1-hydroxycyclohexyl)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110091138

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 110091124) is (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is CNc1cc(C2CCCN2C(=O)/C=C/c2ccccc2)nc(C)n1.
What is the InChIKey of (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RTQXVCFPVYWYNN-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H22N4O/c1-14-21-16(13-18(20-2)22-14)17-9-6-12-23(17)19(24)11-10-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12H2,1-2H3,(H,20,21,22)/b11-10+.
What are the key properties of (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 322.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 110091124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).