1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea

C21H22N4O2 — CID 53118220

IUPAC1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2nccn(-c3cc(C)cc(C)c3)c2=O)c1
InChIInChI=1S/C21H22N4O2/c1-13-7-14(2)10-17(9-13)23-21(27)24-19-20(26)25(6-5-22-19)18-11-15(3)8-16(4)12-18/h5-12H,1-4H3,(H2,22,23,24,27)
InChIKeyAFAQNKCMVSRTOG-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.11
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea

1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea (PubChem CID 53118220) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea
PubChem CID53118220
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2nccn(-c3cc(C)cc(C)c3)c2=O)c1
InChIInChI=1S/C21H22N4O2/c1-13-7-14(2)10-17(9-13)23-21(27)24-19-20(26)25(6-5-22-19)18-11-15(3)8-16(4)12-18/h5-12H,1-4H3,(H2,22,23,24,27)
InChIKeyAFAQNKCMVSRTOG-UHFFFAOYSA-N
XLogP4.11
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea (CID 53118220) is 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea is Cc1cc(C)cc(NC(=O)Nc2nccn(-c3cc(C)cc(C)c3)c2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea?
The InChIKey is AFAQNKCMVSRTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13-7-14(2)10-17(9-13)23-21(27)24-19-20(26)25(6-5-22-19)18-11-15(3)8-16(4)12-18/h5-12H,1-4H3,(H2,22,23,24,27).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea?
1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea has a molecular weight of 362.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]urea is sourced from PubChem (CID 53118220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).