1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea

C23H20IN5O2 — CID 89327547

IUPAC1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CI)cc2)cc1Nc1ncc(-c2cccnc2)o1
InChIInChI=1S/C23H20IN5O2/c1-15-4-7-19(28-22(30)27-18-8-5-16(12-24)6-9-18)11-20(15)29-23-26-14-21(31-23)17-3-2-10-25-13-17/h2-11,13-14H,12H2,1H3,(H,26,29)(H2,27,28,30)
InChIKeyACWWBOOGEGQILF-UHFFFAOYSA-N
MW525.35 g/mol
LogP6.37
Rot. Bonds6

About 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea

1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea (PubChem CID 89327547) has the molecular formula C23H20IN5O2 and a molecular weight of 525.35 g/mol. Its IUPAC name is 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea
PubChem CID89327547
Molecular FormulaC23H20IN5O2
Molecular Weight525.35 g/mol
Exact Mass525.07
IUPAC Name1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CI)cc2)cc1Nc1ncc(-c2cccnc2)o1
InChIInChI=1S/C23H20IN5O2/c1-15-4-7-19(28-22(30)27-18-8-5-16(12-24)6-9-18)11-20(15)29-23-26-14-21(31-23)17-3-2-10-25-13-17/h2-11,13-14H,12H2,1H3,(H,26,29)(H2,27,28,30)
InChIKeyACWWBOOGEGQILF-UHFFFAOYSA-N
XLogP6.37
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea?
The IUPAC name of 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea (CID 89327547) is 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(CI)cc2)cc1Nc1ncc(-c2cccnc2)o1.
What is the InChIKey of 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea?
The InChIKey is ACWWBOOGEGQILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN5O2/c1-15-4-7-19(28-22(30)27-18-8-5-16(12-24)6-9-18)11-20(15)29-23-26-14-21(31-23)17-3-2-10-25-13-17/h2-11,13-14H,12H2,1H3,(H,26,29)(H2,27,28,30).
What are the key properties of 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea?
1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea has a molecular weight of 525.35 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea is sourced from PubChem (CID 89327547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).