(5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione

C15H16Cl2N6O2 — CID 129327006

IUPAC(5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione
SMILESCC(C)n1cc(C[C@@H]2NC(=O)N(Cc3ncc(Cl)cc3Cl)C2=O)nn1
InChIInChI=1S/C15H16Cl2N6O2/c1-8(2)23-6-10(20-21-23)4-12-14(24)22(15(25)19-12)7-13-11(17)3-9(16)5-18-13/h3,5-6,8,12H,4,7H2,1-2H3,(H,19,25)/t12-/m0/s1
InChIKeyPIWPEEKZCXDKCK-LBPRGKRZSA-N
MW383.24 g/mol
LogP2.22
Rot. Bonds5

About (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione

(5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione (PubChem CID 129327006) has the molecular formula C15H16Cl2N6O2 and a molecular weight of 383.24 g/mol. Its IUPAC name is (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione
PubChem CID129327006
Molecular FormulaC15H16Cl2N6O2
Molecular Weight383.24 g/mol
Exact Mass382.07
IUPAC Name(5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione
SMILESCC(C)n1cc(C[C@@H]2NC(=O)N(Cc3ncc(Cl)cc3Cl)C2=O)nn1
InChIInChI=1S/C15H16Cl2N6O2/c1-8(2)23-6-10(20-21-23)4-12-14(24)22(15(25)19-12)7-13-11(17)3-9(16)5-18-13/h3,5-6,8,12H,4,7H2,1-2H3,(H,19,25)/t12-/m0/s1
InChIKeyPIWPEEKZCXDKCK-LBPRGKRZSA-N
XLogP2.22
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione (CID 129327006) is (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione is CC(C)n1cc(C[C@@H]2NC(=O)N(Cc3ncc(Cl)cc3Cl)C2=O)nn1.
What is the InChIKey of (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is PIWPEEKZCXDKCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16Cl2N6O2/c1-8(2)23-6-10(20-21-23)4-12-14(24)22(15(25)19-12)7-13-11(17)3-9(16)5-18-13/h3,5-6,8,12H,4,7H2,1-2H3,(H,19,25)/t12-/m0/s1.
What are the key properties of (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione?
(5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 383.24 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(3,5-dichloro-2-pyridinyl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 129327006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).