3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

C23H23N5O3 — CID 59686844

IUPAC3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(C)nc(N)c2)c1
InChIInChI=1S/C23H23N5O3/c1-12(2)19-20(21(29)17-6-13(3)5-15(8-17)10-24)28(23(31)27-22(19)30)11-16-7-14(4)26-18(25)9-16/h5-9,12H,11H2,1-4H3,(H2,25,26)(H,27,30,31)
InChIKeyYJUUHVNNDOHQDB-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.41
Rot. Bonds5

About 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 59686844) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
PubChem CID59686844
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(C)nc(N)c2)c1
InChIInChI=1S/C23H23N5O3/c1-12(2)19-20(21(29)17-6-13(3)5-15(8-17)10-24)28(23(31)27-22(19)30)11-16-7-14(4)26-18(25)9-16/h5-9,12H,11H2,1-4H3,(H2,25,26)(H,27,30,31)
InChIKeyYJUUHVNNDOHQDB-UHFFFAOYSA-N
XLogP2.41
TPSA134.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (CID 59686844) is 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(C)nc(N)c2)c1.
What is the InChIKey of 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is YJUUHVNNDOHQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-12(2)19-20(21(29)17-6-13(3)5-15(8-17)10-24)28(23(31)27-22(19)30)11-16-7-14(4)26-18(25)9-16/h5-9,12H,11H2,1-4H3,(H2,25,26)(H,27,30,31).
What are the key properties of 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 417.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 59686844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).