(5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione

C14H19ClN4O2 — CID 97320316

IUPAC(5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCC[C@]1(C)NC(=O)N(CCCNc2ncccc2Cl)C1=O
InChIInChI=1S/C14H19ClN4O2/c1-3-14(2)12(20)19(13(21)18-14)9-5-8-17-11-10(15)6-4-7-16-11/h4,6-7H,3,5,8-9H2,1-2H3,(H,16,17)(H,18,21)/t14-/m0/s1
InChIKeyQNQFBPADKVUKQP-AWEZNQCLSA-N
MW310.79 g/mol
LogP2.26
Rot. Bonds6

About (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione

(5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione (PubChem CID 97320316) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione
PubChem CID97320316
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Name(5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCC[C@]1(C)NC(=O)N(CCCNc2ncccc2Cl)C1=O
InChIInChI=1S/C14H19ClN4O2/c1-3-14(2)12(20)19(13(21)18-14)9-5-8-17-11-10(15)6-4-7-16-11/h4,6-7H,3,5,8-9H2,1-2H3,(H,16,17)(H,18,21)/t14-/m0/s1
InChIKeyQNQFBPADKVUKQP-AWEZNQCLSA-N
XLogP2.26
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione (CID 97320316) is (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione is CC[C@]1(C)NC(=O)N(CCCNc2ncccc2Cl)C1=O.
What is the InChIKey of (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione?
The InChIKey is QNQFBPADKVUKQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-3-14(2)12(20)19(13(21)18-14)9-5-8-17-11-10(15)6-4-7-16-11/h4,6-7H,3,5,8-9H2,1-2H3,(H,16,17)(H,18,21)/t14-/m0/s1.
What are the key properties of (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione?
(5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione has a molecular weight of 310.79 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 97320316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).