1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea

C22H24ClF3N6O — CID 161320491

IUPAC1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCc1cc2cc(NC(=O)Nc3nc(NCCCN(C)C)cc(C(F)(F)F)n3)ccc2cc1Cl
InChIInChI=1S/C22H24ClF3N6O/c1-13-9-15-10-16(6-5-14(15)11-17(13)23)28-21(33)31-20-29-18(22(24,25)26)12-19(30-20)27-7-4-8-32(2)3/h5-6,9-12H,4,7-8H2,1-3H3,(H3,27,28,29,30,31,33)
InChIKeyBPFLIAATQATEAQ-UHFFFAOYSA-N
MW480.92 g/mol
LogP5.62
Rot. Bonds7

About 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea

1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea (PubChem CID 161320491) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
PubChem CID161320491
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCc1cc2cc(NC(=O)Nc3nc(NCCCN(C)C)cc(C(F)(F)F)n3)ccc2cc1Cl
InChIInChI=1S/C22H24ClF3N6O/c1-13-9-15-10-16(6-5-14(15)11-17(13)23)28-21(33)31-20-29-18(22(24,25)26)12-19(30-20)27-7-4-8-32(2)3/h5-6,9-12H,4,7-8H2,1-3H3,(H3,27,28,29,30,31,33)
InChIKeyBPFLIAATQATEAQ-UHFFFAOYSA-N
XLogP5.62
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.92
LogP ≤ 55.62
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]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea (CID 161320491) is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea is Cc1cc2cc(NC(=O)Nc3nc(NCCCN(C)C)cc(C(F)(F)F)n3)ccc2cc1Cl.
What is the InChIKey of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The InChIKey is BPFLIAATQATEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O/c1-13-9-15-10-16(6-5-14(15)11-17(13)23)28-21(33)31-20-29-18(22(24,25)26)12-19(30-20)27-7-4-8-32(2)3/h5-6,9-12H,4,7-8H2,1-3H3,(H3,27,28,29,30,31,33).
What are the key properties of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea has a molecular weight of 480.92 g/mol, XLogP of 5.62, 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]-6-(trifluoromethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 161320491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).