1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine

C28H30ClF3N6O3 — CID 159241776

About 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine

1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine (PubChem CID 159241776) has the molecular formula C28H30ClF3N6O3 and a molecular weight of 591.03 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine
• PubChem CID: 159241776
• Molecular Formula: C28H30ClF3N6O3
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.20
• IUPAC Name: 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCN.COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cc(C)nc(Cl)n2)c2ccccc12
• InChI: InChI=1S/C24H18ClF3N4O3.C4H12N2/c1-13-11-21(32-22(25)29-13)35-19-10-8-17(15-5-3-4-6-16(15)19)30-23(33)31-18-12-14(24(26,27)28)7-9-20(18)34-2;1-6(2)4-3-5/h3-12H,1-2H3,(H2,30,31,33);3-5H2,1-2H3
• InChIKey: KUEMEFJTWZMOIY-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine?

The IUPAC name of 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine (CID 159241776) is 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine is CN(C)CCN.COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cc(C)nc(Cl)n2)c2ccccc12.

What is the InChIKey of 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine?

The InChIKey is KUEMEFJTWZMOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3.C4H12N2/c1-13-11-21(32-22(25)29-13)35-19-10-8-17(15-5-3-4-6-16(15)19)30-23(33)31-18-12-14(24(26,27)28)7-9-20(18)34-2;1-6(2)4-3-5/h3-12H,1-2H3,(H2,30,31,33);3-5H2,1-2H3.

What are the key properties of 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine?

1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine has a molecular weight of 591.03 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 159241776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).