1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea

C20H21F4N7O — CID 155451218

IUPAC1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
SMILESCN(C)CCCNc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc3cnc(F)cc3c2)n1
InChIInChI=1S/C20H21F4N7O/c1-31(2)7-3-6-25-17-10-15(20(22,23)24)28-18(29-17)30-19(32)27-14-5-4-12-11-26-16(21)9-13(12)8-14/h4-5,8-11H,3,6-7H2,1-2H3,(H3,25,27,28,29,30,32)
InChIKeyHGDOFFQVIPUYPP-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.19
Rot. Bonds7

About 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea

1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea (PubChem CID 155451218) has the molecular formula C20H21F4N7O and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
PubChem CID155451218
Molecular FormulaC20H21F4N7O
Molecular Weight451.43 g/mol
Exact Mass451.17
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
SMILESCN(C)CCCNc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc3cnc(F)cc3c2)n1
InChIInChI=1S/C20H21F4N7O/c1-31(2)7-3-6-25-17-10-15(20(22,23)24)28-18(29-17)30-19(32)27-14-5-4-12-11-26-16(21)9-13(12)8-14/h4-5,8-11H,3,6-7H2,1-2H3,(H3,25,27,28,29,30,32)
InChIKeyHGDOFFQVIPUYPP-UHFFFAOYSA-N
XLogP4.19
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.19
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]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea (CID 155451218) is 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea is CN(C)CCCNc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc3cnc(F)cc3c2)n1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The InChIKey is HGDOFFQVIPUYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N7O/c1-31(2)7-3-6-25-17-10-15(20(22,23)24)28-18(29-17)30-19(32)27-14-5-4-12-11-26-16(21)9-13(12)8-14/h4-5,8-11H,3,6-7H2,1-2H3,(H3,25,27,28,29,30,32).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea has a molecular weight of 451.43 g/mol, XLogP of 4.19, 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]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea is sourced from PubChem (CID 155451218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).