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

C22H19F2N5O3 — CID 46880494

IUPAC3-[3-[(6-amino-2,3-difluoro-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(N)nc(F)c2F)c1
InChIInChI=1S/C22H19F2N5O3/c1-10(2)16-18(19(30)13-5-11(3)4-12(6-13)8-25)29(22(32)28-21(16)31)9-14-7-15(26)27-20(24)17(14)23/h4-7,10H,9H2,1-3H3,(H2,26,27)(H,28,31,32)
InChIKeyLVVBHCHMLUHZFA-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.37
Rot. Bonds5

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

3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 46880494) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
PubChem CID46880494
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name3-[3-[(6-amino-2,3-difluoro-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(N)nc(F)c2F)c1
InChIInChI=1S/C22H19F2N5O3/c1-10(2)16-18(19(30)13-5-11(3)4-12(6-13)8-25)29(22(32)28-21(16)31)9-14-7-15(26)27-20(24)17(14)23/h4-7,10H,9H2,1-3H3,(H2,26,27)(H,28,31,32)
InChIKeyLVVBHCHMLUHZFA-UHFFFAOYSA-N
XLogP2.37
TPSA134.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (CID 46880494) is 3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[3-[(6-amino-2,3-difluoro-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(N)nc(F)c2F)c1.
What is the InChIKey of 3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is LVVBHCHMLUHZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-10(2)16-18(19(30)13-5-11(3)4-12(6-13)8-25)29(22(32)28-21(16)31)9-14-7-15(26)27-20(24)17(14)23/h4-7,10H,9H2,1-3H3,(H2,26,27)(H,28,31,32).
What are the key properties of 3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 439.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 46880494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).