4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

C14H13N3O2 — CID 143566289

IUPAC4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1ccc(C#N)cc1Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H13N3O2/c1-9-3-4-11(6-15)5-12(9)8-17-7-10(2)13(18)16-14(17)19/h3-5,7H,8H2,1-2H3,(H,16,18,19)
InChIKeyBZGRHLMQJHGXPS-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.07
Rot. Bonds2

About 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 143566289) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID143566289
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1ccc(C#N)cc1Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H13N3O2/c1-9-3-4-11(6-15)5-12(9)8-17-7-10(2)13(18)16-14(17)19/h3-5,7H,8H2,1-2H3,(H,16,18,19)
InChIKeyBZGRHLMQJHGXPS-UHFFFAOYSA-N
XLogP1.07
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 143566288
1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione
CID 114380613
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
CID 11615992
1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
CID 60734739
1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 112731665
1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
CID 81117146
5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione
CID 139204388
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 66423584
1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione
CID 65438358
4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 43120911
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (CID 143566289) is 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is Cc1ccc(C#N)cc1Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is BZGRHLMQJHGXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-3-4-11(6-15)5-12(9)8-17-7-10(2)13(18)16-14(17)19/h3-5,7H,8H2,1-2H3,(H,16,18,19).
What are the key properties of 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 143566289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).