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

C22H25F3N6O — CID 161320490

IUPAC1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea
SMILESCc1ccc2ccc(NC(=O)Nc3nc(NCCCN(C)C)cc(C(F)(F)F)n3)cc2c1
InChIInChI=1S/C22H25F3N6O/c1-14-5-6-15-7-8-17(12-16(15)11-14)27-21(32)30-20-28-18(22(23,24)25)13-19(29-20)26-9-4-10-31(2)3/h5-8,11-13H,4,9-10H2,1-3H3,(H3,26,27,28,29,30,32)
InChIKeyNLOCHKDCIZFPFN-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.96
Rot. Bonds7

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

1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea (PubChem CID 161320490) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea
PubChem CID161320490
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea
SMILESCc1ccc2ccc(NC(=O)Nc3nc(NCCCN(C)C)cc(C(F)(F)F)n3)cc2c1
InChIInChI=1S/C22H25F3N6O/c1-14-5-6-15-7-8-17(12-16(15)11-14)27-21(32)30-20-28-18(22(23,24)25)13-19(29-20)26-9-4-10-31(2)3/h5-8,11-13H,4,9-10H2,1-3H3,(H3,26,27,28,29,30,32)
InChIKeyNLOCHKDCIZFPFN-UHFFFAOYSA-N
XLogP4.96
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.96
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-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea (CID 161320490) is 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea is Cc1ccc2ccc(NC(=O)Nc3nc(NCCCN(C)C)cc(C(F)(F)F)n3)cc2c1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea?
The InChIKey is NLOCHKDCIZFPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-14-5-6-15-7-8-17(12-16(15)11-14)27-21(32)30-20-28-18(22(23,24)25)13-19(29-20)26-9-4-10-31(2)3/h5-8,11-13H,4,9-10H2,1-3H3,(H3,26,27,28,29,30,32).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea?
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea has a molecular weight of 446.48 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea is sourced from PubChem (CID 161320490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).