1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea

C20H21N5O2 — CID 118792543

IUPAC1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
SMILESCc1nnc(-c2ccc(C)c(NC(=O)N(Cc3ccncc3)C3CC3)c2)o1
InChIInChI=1S/C20H21N5O2/c1-13-3-4-16(19-24-23-14(2)27-19)11-18(13)22-20(26)25(17-5-6-17)12-15-7-9-21-10-8-15/h3-4,7-11,17H,5-6,12H2,1-2H3,(H,22,26)
InChIKeyQDZAGTIHJQBJGD-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.94
Rot. Bonds5

About 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea

1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 118792543) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
PubChem CID118792543
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
SMILESCc1nnc(-c2ccc(C)c(NC(=O)N(Cc3ccncc3)C3CC3)c2)o1
InChIInChI=1S/C20H21N5O2/c1-13-3-4-16(19-24-23-14(2)27-19)11-18(13)22-20(26)25(17-5-6-17)12-15-7-9-21-10-8-15/h3-4,7-11,17H,5-6,12H2,1-2H3,(H,22,26)
InChIKeyQDZAGTIHJQBJGD-UHFFFAOYSA-N
XLogP3.94
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea (CID 118792543) is 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea is Cc1nnc(-c2ccc(C)c(NC(=O)N(Cc3ccncc3)C3CC3)c2)o1.
What is the InChIKey of 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is QDZAGTIHJQBJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-3-4-16(19-24-23-14(2)27-19)11-18(13)22-20(26)25(17-5-6-17)12-15-7-9-21-10-8-15/h3-4,7-11,17H,5-6,12H2,1-2H3,(H,22,26).
What are the key properties of 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea?
1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 363.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 118792543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).