(4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide

C17H22IN5O — CID 167938842

IUPAC(4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide
SMILESCCc1cc(N[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)nc(C)n1.I
InChIInChI=1S/C17H21N5O.HI/c1-4-13-8-15(20-11(2)19-13)21-14-9-16(23)22(3)17(14)12-6-5-7-18-10-12;/h5-8,10,14,17H,4,9H2,1-3H3,(H,19,20,21);1H/t14-,17+;/m1./s1
InChIKeyJOLABDRTZJBEHH-CVLQQERVSA-N
MW439.30 g/mol
LogP2.74
Rot. Bonds4

About (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide

(4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide (PubChem CID 167938842) has the molecular formula C17H22IN5O and a molecular weight of 439.30 g/mol. Its IUPAC name is (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide.

Molecular Properties

Compound Name(4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide
PubChem CID167938842
Molecular FormulaC17H22IN5O
Molecular Weight439.30 g/mol
Exact Mass439.09
IUPAC Name(4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide
SMILESCCc1cc(N[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)nc(C)n1.I
InChIInChI=1S/C17H21N5O.HI/c1-4-13-8-15(20-11(2)19-13)21-14-9-16(23)22(3)17(14)12-6-5-7-18-10-12;/h5-8,10,14,17H,4,9H2,1-3H3,(H,19,20,21);1H/t14-,17+;/m1./s1
InChIKeyJOLABDRTZJBEHH-CVLQQERVSA-N
XLogP2.74
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-N-(4-ethyl-1,3-thiazol-2-yl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 95967290
(4R,5S)-1-methyl-4-(1H-pyrazol-5-ylmethylamino)-5-pyridin-3-ylpyrrolidin-2-one
CID 167932575
2-(3-hydroxyphenyl)-N-[(2R,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetamide
CID 138013868
2-methyl-N-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]benzenesulfonamide
CID 128977244
(4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 128980637
6-ethyl-2-methyl-N-(1-methyl-2-phenylpyrrolidin-3-yl)pyrimidin-4-amine
CID 133462105
6-ethyl-2-methyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 65418872
N-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]-2-propylfuran-3-carboxamide
CID 128984722
(4R,5S)-1-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
CID 128987599
(4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
CID 128976826
methyl (3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylate
CID 58291565
2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 128987673

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide?
The IUPAC name of (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide (CID 167938842) is (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide.
What is the SMILES notation for (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide?
The canonical SMILES for (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide is CCc1cc(N[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)nc(C)n1.I.
What is the InChIKey of (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide?
The InChIKey is JOLABDRTZJBEHH-CVLQQERVSA-N. The full InChI is InChI=1S/C17H21N5O.HI/c1-4-13-8-15(20-11(2)19-13)21-14-9-16(23)22(3)17(14)12-6-5-7-18-10-12;/h5-8,10,14,17H,4,9H2,1-3H3,(H,19,20,21);1H/t14-,17+;/m1./s1.
What are the key properties of (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide?
(4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide is sourced from PubChem (CID 167938842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).