1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea

C18H22FN5O — CID 66676799

IUPAC1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(CN3CCNCC3)ccc2F)cn1
InChIInChI=1S/C18H22FN5O/c1-13-2-4-15(11-21-13)22-18(25)23-17-10-14(3-5-16(17)19)12-24-8-6-20-7-9-24/h2-5,10-11,20H,6-9,12H2,1H3,(H2,22,23,25)
InChIKeyRLINQSOAOGCFBA-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.58
Rot. Bonds4

About 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 66676799) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID66676799
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(CN3CCNCC3)ccc2F)cn1
InChIInChI=1S/C18H22FN5O/c1-13-2-4-15(11-21-13)22-18(25)23-17-10-14(3-5-16(17)19)12-24-8-6-20-7-9-24/h2-5,10-11,20H,6-9,12H2,1H3,(H2,22,23,25)
InChIKeyRLINQSOAOGCFBA-UHFFFAOYSA-N
XLogP2.58
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 66676799) is 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2cc(CN3CCNCC3)ccc2F)cn1.
What is the InChIKey of 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is RLINQSOAOGCFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-13-2-4-15(11-21-13)22-18(25)23-17-10-14(3-5-16(17)19)12-24-8-6-20-7-9-24/h2-5,10-11,20H,6-9,12H2,1H3,(H2,22,23,25).
What are the key properties of 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 343.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 66676799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).