(5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione

C14H18N6O3 — CID 99929142

IUPAC(5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](CC(=O)N2CCCN(c3ncccn3)CC2)N1
InChIInChI=1S/C14H18N6O3/c21-11(9-10-12(22)18-14(23)17-10)19-5-2-6-20(8-7-19)13-15-3-1-4-16-13/h1,3-4,10H,2,5-9H2,(H2,17,18,22,23)/t10-/m0/s1
InChIKeyQBEFUFXSXGNQKZ-JTQLQIEISA-N
MW318.34 g/mol
LogP-0.89
Rot. Bonds3

About (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione

(5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione (PubChem CID 99929142) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione
PubChem CID99929142
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name(5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](CC(=O)N2CCCN(c3ncccn3)CC2)N1
InChIInChI=1S/C14H18N6O3/c21-11(9-10-12(22)18-14(23)17-10)19-5-2-6-20(8-7-19)13-15-3-1-4-16-13/h1,3-4,10H,2,5-9H2,(H2,17,18,22,23)/t10-/m0/s1
InChIKeyQBEFUFXSXGNQKZ-JTQLQIEISA-N
XLogP-0.89
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
(3S,4aR,8aS)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 2034568
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one
CID 4887926
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119827979
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 164610328
(5R)-5-[2-oxo-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 99926778
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56808778
2-[(1R)-cyclopent-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39965110
2-morpholin-4-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 91833632
N-cyclopentyl-4-oxo-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)butanamide
CID 46987810
5-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 56807603

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione (CID 99929142) is (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@H](CC(=O)N2CCCN(c3ncccn3)CC2)N1.
What is the InChIKey of (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione?
The InChIKey is QBEFUFXSXGNQKZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N6O3/c21-11(9-10-12(22)18-14(23)17-10)19-5-2-6-20(8-7-19)13-15-3-1-4-16-13/h1,3-4,10H,2,5-9H2,(H2,17,18,22,23)/t10-/m0/s1.
What are the key properties of (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione?
(5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione has a molecular weight of 318.34 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 99929142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).