1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione

C17H20N4O4 — CID 110126939

IUPAC1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione
SMILESCc1cccnc1C(=O)N1CC[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)CC1
InChIInChI=1S/C17H20N4O4/c1-11-3-2-7-18-15(11)16(24)20-8-4-12(13(22)5-9-20)21-10-6-14(23)19-17(21)25/h2-3,6-7,10,12-13,22H,4-5,8-9H2,1H3,(H,19,23,25)/t12-,13-/m0/s1
InChIKeyQCSLEIALIWACIP-STQMWFEESA-N
MW344.37 g/mol
LogP0.08
Rot. Bonds2

About 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione

1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione (PubChem CID 110126939) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione
PubChem CID110126939
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione
SMILESCc1cccnc1C(=O)N1CC[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)CC1
InChIInChI=1S/C17H20N4O4/c1-11-3-2-7-18-15(11)16(24)20-8-4-12(13(22)5-9-20)21-10-6-14(23)19-17(21)25/h2-3,6-7,10,12-13,22H,4-5,8-9H2,1H3,(H,19,23,25)/t12-,13-/m0/s1
InChIKeyQCSLEIALIWACIP-STQMWFEESA-N
XLogP0.08
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 66291772
(3-hydroxyazetidin-1-yl)-(3-methyl-2-pyridinyl)methanone
CID 63106422
(3-aminopyrrolidin-1-yl)-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119482706
[4-(6-methylpyrazin-2-yl)piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 124970955
(5S)-5-ethyl-5-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 95211410
3-methyl-1-(3-methylpyridine-2-carbonyl)piperidin-4-one
CID 114499935
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 63341090
(3-methyl-2-pyridinyl)-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 129479723
(3-methyl-2-pyridinyl)-[3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 127245569
(3-methyl-2-pyridinyl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 42244536
5-methyl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 122117858
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120743401

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione (CID 110126939) is 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione is Cc1cccnc1C(=O)N1CC[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)CC1.
What is the InChIKey of 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione?
The InChIKey is QCSLEIALIWACIP-STQMWFEESA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11-3-2-7-18-15(11)16(24)20-8-4-12(13(22)5-9-20)21-10-6-14(23)19-17(21)25/h2-3,6-7,10,12-13,22H,4-5,8-9H2,1H3,(H,19,23,25)/t12-,13-/m0/s1.
What are the key properties of 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione?
1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione has a molecular weight of 344.37 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-hydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110126939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).