N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide

C16H21FN4O2 — CID 128994705

IUPACN-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)C1=COCCC1
InChIInChI=1S/C16H21FN4O2/c1-20(16(22)12-3-2-6-23-10-12)9-14-7-13(17)8-21(14)15-4-5-18-11-19-15/h4-5,10-11,13-14H,2-3,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyXZHYEJBJDKWKDE-KBPBESRZSA-N
MW320.37 g/mol
LogP1.55
Rot. Bonds4

About N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide

N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide (PubChem CID 128994705) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
PubChem CID128994705
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)C1=COCCC1
InChIInChI=1S/C16H21FN4O2/c1-20(16(22)12-3-2-6-23-10-12)9-14-7-13(17)8-21(14)15-4-5-18-11-19-15/h4-5,10-11,13-14H,2-3,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyXZHYEJBJDKWKDE-KBPBESRZSA-N
XLogP1.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066852
1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea
CID 128987765
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N,2-dimethyl-1H-imidazole-5-carboxamide
CID 128987798
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 128995010
1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-2-ylurea
CID 128974785
2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide
CID 129474159
5-fluoro-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine
CID 128974852
[5-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylamino]methyl]furan-2-yl]methanol
CID 128991059
1-[(2S,4R)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]-N-methylmethanamine
CID 124710405
3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine
CID 128975037
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N,5-dimethyl-1,3-oxazole-4-carboxamide
CID 128991738
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(2S)-oxan-2-yl]acetamide
CID 129330753

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide (CID 128994705) is N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide is CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)C1=COCCC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
The InChIKey is XZHYEJBJDKWKDE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-20(16(22)12-3-2-6-23-10-12)9-14-7-13(17)8-21(14)15-4-5-18-11-19-15/h4-5,10-11,13-14H,2-3,6-9H2,1H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide has a molecular weight of 320.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide is sourced from PubChem (CID 128994705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).