1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea

C20H23F2N7O — CID 155451300

IUPAC1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
SMILESCc1nc(NC(=O)Nc2ccc3cnc(F)cc3c2)nc(NCCCN(C)C)c1F
InChIInChI=1S/C20H23F2N7O/c1-12-17(22)18(23-7-4-8-29(2)3)27-19(25-12)28-20(30)26-15-6-5-13-11-24-16(21)10-14(13)9-15/h5-6,9-11H,4,7-8H2,1-3H3,(H3,23,25,26,27,28,30)
InChIKeyDDVOBHOHYBRBEX-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.62
Rot. Bonds7

About 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea

1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea (PubChem CID 155451300) has the molecular formula C20H23F2N7O and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
PubChem CID155451300
Molecular FormulaC20H23F2N7O
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
SMILESCc1nc(NC(=O)Nc2ccc3cnc(F)cc3c2)nc(NCCCN(C)C)c1F
InChIInChI=1S/C20H23F2N7O/c1-12-17(22)18(23-7-4-8-29(2)3)27-19(25-12)28-20(30)26-15-6-5-13-11-24-16(21)10-14(13)9-15/h5-6,9-11H,4,7-8H2,1-3H3,(H3,23,25,26,27,28,30)
InChIKeyDDVOBHOHYBRBEX-UHFFFAOYSA-N
XLogP3.62
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea (CID 155451300) is 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea is Cc1nc(NC(=O)Nc2ccc3cnc(F)cc3c2)nc(NCCCN(C)C)c1F.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The InChIKey is DDVOBHOHYBRBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O/c1-12-17(22)18(23-7-4-8-29(2)3)27-19(25-12)28-20(30)26-15-6-5-13-11-24-16(21)10-14(13)9-15/h5-6,9-11H,4,7-8H2,1-3H3,(H3,23,25,26,27,28,30).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea has a molecular weight of 415.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea is sourced from PubChem (CID 155451300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).