1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea

C20H18ClN7O2 — CID 142425466

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C20H18ClN7O2/c1-12(30-2)18-14-5-3-4-6-16(14)22-11-17(18)27-20(29)26-13-9-15(21)19(23-10-13)28-24-7-8-25-28/h3-12H,1-2H3,(H2,26,27,29)
InChIKeyVBSJYBDVDGVNPC-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.22
Rot. Bonds5

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea (PubChem CID 142425466) has the molecular formula C20H18ClN7O2 and a molecular weight of 423.86 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea
PubChem CID142425466
Molecular FormulaC20H18ClN7O2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C20H18ClN7O2/c1-12(30-2)18-14-5-3-4-6-16(14)22-11-17(18)27-20(29)26-13-9-15(21)19(23-10-13)28-24-7-8-25-28/h3-12H,1-2H3,(H2,26,27,29)
InChIKeyVBSJYBDVDGVNPC-UHFFFAOYSA-N
XLogP4.22
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea (CID 142425466) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea is COC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea?
The InChIKey is VBSJYBDVDGVNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O2/c1-12(30-2)18-14-5-3-4-6-16(14)22-11-17(18)27-20(29)26-13-9-15(21)19(23-10-13)28-24-7-8-25-28/h3-12H,1-2H3,(H2,26,27,29).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea has a molecular weight of 423.86 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]urea is sourced from PubChem (CID 142425466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).