1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea

C18H21ClN4O — CID 53250440

IUPAC1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCC2CCNC2)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H21ClN4O/c19-15-5-8-17(21-12-15)23-18(24)22-16-6-3-13(4-7-16)1-2-14-9-10-20-11-14/h3-8,12,14,20H,1-2,9-11H2,(H2,21,22,23,24)
InChIKeySHVBUNOMFQIFQT-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.92
Rot. Bonds5

About 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea

1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea (PubChem CID 53250440) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea
PubChem CID53250440
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCC2CCNC2)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H21ClN4O/c19-15-5-8-17(21-12-15)23-18(24)22-16-6-3-13(4-7-16)1-2-14-9-10-20-11-14/h3-8,12,14,20H,1-2,9-11H2,(H2,21,22,23,24)
InChIKeySHVBUNOMFQIFQT-UHFFFAOYSA-N
XLogP3.92
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea (CID 53250440) is 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea is O=C(Nc1ccc(CCC2CCNC2)cc1)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea?
The InChIKey is SHVBUNOMFQIFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c19-15-5-8-17(21-12-15)23-18(24)22-16-6-3-13(4-7-16)1-2-14-9-10-20-11-14/h3-8,12,14,20H,1-2,9-11H2,(H2,21,22,23,24).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea?
1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea has a molecular weight of 344.85 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[4-(2-pyrrolidin-3-ylethyl)phenyl]urea is sourced from PubChem (CID 53250440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).