1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea

C26H30N6O2 — CID 74925022

IUPAC1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea
SMILESCc1cc(NC(=O)NC(c2ccccc2)c2ccccc2)n(C2NC(=O)C3CCCCC3N2)n1
InChIInChI=1S/C26H30N6O2/c1-17-16-22(32(31-17)25-27-21-15-9-8-14-20(21)24(33)30-25)28-26(34)29-23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16,20-21,23,25,27H,8-9,14-15H2,1H3,(H,30,33)(H2,28,29,34)
InChIKeyDYGZECVWHJMWFV-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.84
Rot. Bonds5

About 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea

1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea (PubChem CID 74925022) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea
PubChem CID74925022
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea
SMILESCc1cc(NC(=O)NC(c2ccccc2)c2ccccc2)n(C2NC(=O)C3CCCCC3N2)n1
InChIInChI=1S/C26H30N6O2/c1-17-16-22(32(31-17)25-27-21-15-9-8-14-20(21)24(33)30-25)28-26(34)29-23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16,20-21,23,25,27H,8-9,14-15H2,1H3,(H,30,33)(H2,28,29,34)
InChIKeyDYGZECVWHJMWFV-UHFFFAOYSA-N
XLogP3.84
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea?
The IUPAC name of 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea (CID 74925022) is 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea?
The canonical SMILES for 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea is Cc1cc(NC(=O)NC(c2ccccc2)c2ccccc2)n(C2NC(=O)C3CCCCC3N2)n1.
What is the InChIKey of 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea?
The InChIKey is DYGZECVWHJMWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17-16-22(32(31-17)25-27-21-15-9-8-14-20(21)24(33)30-25)28-26(34)29-23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16,20-21,23,25,27H,8-9,14-15H2,1H3,(H,30,33)(H2,28,29,34).
What are the key properties of 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea?
1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea has a molecular weight of 458.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea is sourced from PubChem (CID 74925022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).