1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea

C16H18ClF3N6O — CID 122507225

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea
SMILESCNCCNc1cc(C)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H18ClF3N6O/c1-9-7-13(22-6-5-21-2)25-14(23-9)26-15(27)24-10-3-4-12(17)11(8-10)16(18,19)20/h3-4,7-8,21H,5-6H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyLRECNZAGHKLZFY-UHFFFAOYSA-N
MW402.81 g/mol
LogP3.73
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea (PubChem CID 122507225) has the molecular formula C16H18ClF3N6O and a molecular weight of 402.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea
PubChem CID122507225
Molecular FormulaC16H18ClF3N6O
Molecular Weight402.81 g/mol
Exact Mass402.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea
SMILESCNCCNc1cc(C)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H18ClF3N6O/c1-9-7-13(22-6-5-21-2)25-14(23-9)26-15(27)24-10-3-4-12(17)11(8-10)16(18,19)20/h3-4,7-8,21H,5-6H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyLRECNZAGHKLZFY-UHFFFAOYSA-N
XLogP3.73
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.73
H-Bond Donors ≤ 54
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-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea (CID 122507225) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea is CNCCNc1cc(C)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea?
The InChIKey is LRECNZAGHKLZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6O/c1-9-7-13(22-6-5-21-2)25-14(23-9)26-15(27)24-10-3-4-12(17)11(8-10)16(18,19)20/h3-4,7-8,21H,5-6H2,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea has a molecular weight of 402.81 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea is sourced from PubChem (CID 122507225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).