1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea

C24H25N7O2 — CID 118591484

IUPAC1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCc3nccn3C)cc2)c(=O)[nH]1
InChIInChI=1S/C24H25N7O2/c1-16-5-3-4-6-20(16)28-24(33)30-23-27-14-19(22(32)29-23)18-9-7-17(8-10-18)13-25-15-21-26-11-12-31(21)2/h3-12,14,25H,13,15H2,1-2H3,(H3,27,28,29,30,32,33)
InChIKeyQFGUMQZUJPQDBF-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.41
Rot. Bonds7

About 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea

1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea (PubChem CID 118591484) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
PubChem CID118591484
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCc3nccn3C)cc2)c(=O)[nH]1
InChIInChI=1S/C24H25N7O2/c1-16-5-3-4-6-20(16)28-24(33)30-23-27-14-19(22(32)29-23)18-9-7-17(8-10-18)13-25-15-21-26-11-12-31(21)2/h3-12,14,25H,13,15H2,1-2H3,(H3,27,28,29,30,32,33)
InChIKeyQFGUMQZUJPQDBF-UHFFFAOYSA-N
XLogP3.41
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea (CID 118591484) is 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCc3nccn3C)cc2)c(=O)[nH]1.
What is the InChIKey of 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
The InChIKey is QFGUMQZUJPQDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-16-5-3-4-6-20(16)28-24(33)30-23-27-14-19(22(32)29-23)18-9-7-17(8-10-18)13-25-15-21-26-11-12-31(21)2/h3-12,14,25H,13,15H2,1-2H3,(H3,27,28,29,30,32,33).
What are the key properties of 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea has a molecular weight of 443.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 118591484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).