1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea

C22H26ClFN6O — CID 159678862

IUPAC1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea
SMILESCc1cc2cc(NC(=O)Nc3nc(C)c(F)c(NCCCN(C)C)n3)ccc2cc1Cl
InChIInChI=1S/C22H26ClFN6O/c1-13-10-16-11-17(7-6-15(16)12-18(13)23)27-22(31)29-21-26-14(2)19(24)20(28-21)25-8-5-9-30(3)4/h6-7,10-12H,5,8-9H2,1-4H3,(H3,25,26,27,28,29,31)
InChIKeyPJUUSLSCCVNSEH-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.05
Rot. Bonds7

About 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea

1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea (PubChem CID 159678862) has the molecular formula C22H26ClFN6O and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea
PubChem CID159678862
Molecular FormulaC22H26ClFN6O
Molecular Weight444.94 g/mol
Exact Mass444.18
IUPAC Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea
SMILESCc1cc2cc(NC(=O)Nc3nc(C)c(F)c(NCCCN(C)C)n3)ccc2cc1Cl
InChIInChI=1S/C22H26ClFN6O/c1-13-10-16-11-17(7-6-15(16)12-18(13)23)27-22(31)29-21-26-14(2)19(24)20(28-21)25-8-5-9-30(3)4/h6-7,10-12H,5,8-9H2,1-4H3,(H3,25,26,27,28,29,31)
InChIKeyPJUUSLSCCVNSEH-UHFFFAOYSA-N
XLogP5.05
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea (CID 159678862) is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea is Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(NCCCN(C)C)n3)ccc2cc1Cl.
What is the InChIKey of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea?
The InChIKey is PJUUSLSCCVNSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O/c1-13-10-16-11-17(7-6-15(16)12-18(13)23)27-22(31)29-21-26-14(2)19(24)20(28-21)25-8-5-9-30(3)4/h6-7,10-12H,5,8-9H2,1-4H3,(H3,25,26,27,28,29,31).
What are the key properties of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea?
1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea has a molecular weight of 444.94 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 159678862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).