1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea

C24H28N6O2 — CID 74924728

IUPAC1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
SMILESCc1cc(NC(=O)NC(c2ccccc2)c2ccccc2)n(C2NC(=O)C(C)C(C)N2)n1
InChIInChI=1S/C24H28N6O2/c1-15-14-20(30(29-15)23-25-17(3)16(2)22(31)28-23)26-24(32)27-21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,16-17,21,23,25H,1-3H3,(H,28,31)(H2,26,27,32)
InChIKeyJWNGIUMBRKXDON-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.30
Rot. Bonds5

About 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea

1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea (PubChem CID 74924728) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
PubChem CID74924728
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
SMILESCc1cc(NC(=O)NC(c2ccccc2)c2ccccc2)n(C2NC(=O)C(C)C(C)N2)n1
InChIInChI=1S/C24H28N6O2/c1-15-14-20(30(29-15)23-25-17(3)16(2)22(31)28-23)26-24(32)27-21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,16-17,21,23,25H,1-3H3,(H,28,31)(H2,26,27,32)
InChIKeyJWNGIUMBRKXDON-UHFFFAOYSA-N
XLogP3.30
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea?
The IUPAC name of 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea (CID 74924728) is 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea?
The canonical SMILES for 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea is Cc1cc(NC(=O)NC(c2ccccc2)c2ccccc2)n(C2NC(=O)C(C)C(C)N2)n1.
What is the InChIKey of 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea?
The InChIKey is JWNGIUMBRKXDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-15-14-20(30(29-15)23-25-17(3)16(2)22(31)28-23)26-24(32)27-21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,16-17,21,23,25H,1-3H3,(H,28,31)(H2,26,27,32).
What are the key properties of 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea?
1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea has a molecular weight of 432.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea is sourced from PubChem (CID 74924728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).