1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea

C18H14ClF3N6O — CID 174222128

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(C(F)(F)F)c(Cl)c1)c1nccnc1-c1ncccn1
InChIInChI=1S/C18H14ClF3N6O/c1-10(14-15(24-8-7-23-14)16-25-5-2-6-26-16)27-17(29)28-11-3-4-12(13(19)9-11)18(20,21)22/h2-10H,1H3,(H2,27,28,29)
InChIKeyBISZDETWOPCFGW-UHFFFAOYSA-N
MW422.80 g/mol
LogP4.49
Rot. Bonds4

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea (PubChem CID 174222128) has the molecular formula C18H14ClF3N6O and a molecular weight of 422.80 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea
PubChem CID174222128
Molecular FormulaC18H14ClF3N6O
Molecular Weight422.80 g/mol
Exact Mass422.09
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(C(F)(F)F)c(Cl)c1)c1nccnc1-c1ncccn1
InChIInChI=1S/C18H14ClF3N6O/c1-10(14-15(24-8-7-23-14)16-25-5-2-6-26-16)27-17(29)28-11-3-4-12(13(19)9-11)18(20,21)22/h2-10H,1H3,(H2,27,28,29)
InChIKeyBISZDETWOPCFGW-UHFFFAOYSA-N
XLogP4.49
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea (CID 174222128) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea is CC(NC(=O)Nc1ccc(C(F)(F)F)c(Cl)c1)c1nccnc1-c1ncccn1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea?
The InChIKey is BISZDETWOPCFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O/c1-10(14-15(24-8-7-23-14)16-25-5-2-6-26-16)27-17(29)28-11-3-4-12(13(19)9-11)18(20,21)22/h2-10H,1H3,(H2,27,28,29).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea has a molecular weight of 422.80 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea is sourced from PubChem (CID 174222128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).