5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione

C17H15ClN6O3 — CID 91249023

IUPAC5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CNc2ncccn2)(Cn2cc3ccc(Cl)cc3c2O)N1
InChIInChI=1S/C17H15ClN6O3/c18-11-3-2-10-7-24(13(25)12(10)6-11)9-17(14(26)22-16(27)23-17)8-21-15-19-4-1-5-20-15/h1-7,25H,8-9H2,(H,19,20,21)(H2,22,23,26,27)
InChIKeySQDSPNXGSSARGK-UHFFFAOYSA-N
MW386.80 g/mol
LogP1.48
Rot. Bonds5

About 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione

5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione (PubChem CID 91249023) has the molecular formula C17H15ClN6O3 and a molecular weight of 386.80 g/mol. Its IUPAC name is 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione
PubChem CID91249023
Molecular FormulaC17H15ClN6O3
Molecular Weight386.80 g/mol
Exact Mass386.09
IUPAC Name5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CNc2ncccn2)(Cn2cc3ccc(Cl)cc3c2O)N1
InChIInChI=1S/C17H15ClN6O3/c18-11-3-2-10-7-24(13(25)12(10)6-11)9-17(14(26)22-16(27)23-17)8-21-15-19-4-1-5-20-15/h1-7,25H,8-9H2,(H,19,20,21)(H2,22,23,26,27)
InChIKeySQDSPNXGSSARGK-UHFFFAOYSA-N
XLogP1.48
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione (CID 91249023) is 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione is O=C1NC(=O)C(CNc2ncccn2)(Cn2cc3ccc(Cl)cc3c2O)N1.
What is the InChIKey of 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione?
The InChIKey is SQDSPNXGSSARGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O3/c18-11-3-2-10-7-24(13(25)12(10)6-11)9-17(14(26)22-16(27)23-17)8-21-15-19-4-1-5-20-15/h1-7,25H,8-9H2,(H,19,20,21)(H2,22,23,26,27).
What are the key properties of 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione?
5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione has a molecular weight of 386.80 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1-hydroxyisoindol-2-yl)methyl]-5-[(pyrimidin-2-ylamino)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91249023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).