1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile

C21H20N4O2 — CID 133307757

IUPAC1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1cccc(-c2ccc(CNc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)c1
InChIInChI=1S/C21H20N4O2/c1-14-5-4-6-17(11-14)16-9-7-15(8-10-16)13-23-19-18(12-22)20(26)25(3)21(27)24(19)2/h4-11,23H,13H2,1-3H3
InChIKeyJHFITXMPXMTUID-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.54
Rot. Bonds4

About 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133307757) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133307757
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1cccc(-c2ccc(CNc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)c1
InChIInChI=1S/C21H20N4O2/c1-14-5-4-6-17(11-14)16-9-7-15(8-10-16)13-23-19-18(12-22)20(26)25(3)21(27)24(19)2/h4-11,23H,13H2,1-3H3
InChIKeyJHFITXMPXMTUID-UHFFFAOYSA-N
XLogP2.54
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile (CID 133307757) is 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile is Cc1cccc(-c2ccc(CNc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)c1.
What is the InChIKey of 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is JHFITXMPXMTUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-5-4-6-17(11-14)16-9-7-15(8-10-16)13-23-19-18(12-22)20(26)25(3)21(27)24(19)2/h4-11,23H,13H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[4-(3-methylphenyl)phenyl]methylamino]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133307757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).