7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione

C15H12ClFN4O2 — CID 87335835

IUPAC7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)NC(=O)c2cc(Nc3nc(Cl)ncc3F)ccc21
InChIInChI=1S/C15H12ClFN4O2/c1-15(2)9-4-3-7(5-8(9)12(22)21-13(15)23)19-11-10(17)6-18-14(16)20-11/h3-6H,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKeyHSVUPMAIJRWSHU-UHFFFAOYSA-N
MW334.74 g/mol
LogP2.56
Rot. Bonds2

About 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione

7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 87335835) has the molecular formula C15H12ClFN4O2 and a molecular weight of 334.74 g/mol. Its IUPAC name is 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione
PubChem CID87335835
Molecular FormulaC15H12ClFN4O2
Molecular Weight334.74 g/mol
Exact Mass334.06
IUPAC Name7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)NC(=O)c2cc(Nc3nc(Cl)ncc3F)ccc21
InChIInChI=1S/C15H12ClFN4O2/c1-15(2)9-4-3-7(5-8(9)12(22)21-13(15)23)19-11-10(17)6-18-14(16)20-11/h3-6H,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKeyHSVUPMAIJRWSHU-UHFFFAOYSA-N
XLogP2.56
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione (CID 87335835) is 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)NC(=O)c2cc(Nc3nc(Cl)ncc3F)ccc21.
What is the InChIKey of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is HSVUPMAIJRWSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2/c1-15(2)9-4-3-7(5-8(9)12(22)21-13(15)23)19-11-10(17)6-18-14(16)20-11/h3-6H,1-2H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione?
7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 334.74 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 87335835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).