1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea

C18H16ClFN4O2 — CID 5327753

IUPAC1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
SMILESCCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1Cl
InChIInChI=1S/C18H16ClFN4O2/c1-2-26-14-5-4-12(20)16(17(14)19)11-7-13(11)23-18(25)24-15-6-3-10(8-21)9-22-15/h3-6,9,11,13H,2,7H2,1H3,(H2,22,23,24,25)
InChIKeyCBDHDNQKYMVBTK-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea

1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea (PubChem CID 5327753) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
PubChem CID5327753
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
SMILESCCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1Cl
InChIInChI=1S/C18H16ClFN4O2/c1-2-26-14-5-4-12(20)16(17(14)19)11-7-13(11)23-18(25)24-15-6-3-10(8-21)9-22-15/h3-6,9,11,13H,2,7H2,1H3,(H2,22,23,24,25)
InChIKeyCBDHDNQKYMVBTK-UHFFFAOYSA-N
XLogP3.82
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea?
The IUPAC name of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea (CID 5327753) is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea.
What is the SMILES notation for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea?
The canonical SMILES for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea is CCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1Cl.
What is the InChIKey of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea?
The InChIKey is CBDHDNQKYMVBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-2-26-14-5-4-12(20)16(17(14)19)11-7-13(11)23-18(25)24-15-6-3-10(8-21)9-22-15/h3-6,9,11,13H,2,7H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea?
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea has a molecular weight of 374.80 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea is sourced from PubChem (CID 5327753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).