6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione

C23H25FN4O3 — CID 59184662

IUPAC6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCNc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)cc(F)n1
InChIInChI=1S/C23H25FN4O3/c1-12(2)19-20(21(29)16-7-13(3)6-14(4)8-16)28(23(31)27-22(19)30)11-15-9-17(24)26-18(10-15)25-5/h6-10,12H,11H2,1-5H3,(H,25,26)(H,27,30,31)
InChIKeyBONYNRPVSPCZBJ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.13
Rot. Bonds6

About 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione

6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 59184662) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID59184662
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCNc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)cc(F)n1
InChIInChI=1S/C23H25FN4O3/c1-12(2)19-20(21(29)16-7-13(3)6-14(4)8-16)28(23(31)27-22(19)30)11-15-9-17(24)26-18(10-15)25-5/h6-10,12H,11H2,1-5H3,(H,25,26)(H,27,30,31)
InChIKeyBONYNRPVSPCZBJ-UHFFFAOYSA-N
XLogP3.13
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
CID 90986902
6-(3,5-dimethylbenzoyl)-1-(naphthalen-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 15957772
1-[(2-amino-6-methyl-4-pyridinyl)methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 59184773
6-(3,5-dimethylbenzoyl)-1-(2-hydroxyethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203503
6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957784
3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 59184781
1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203491
3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 59686844
CID 161450720
CID 161450720
3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile
CID 58203464
6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 15957811
(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
CID 59184746

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione (CID 59184662) is 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione is CNc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)cc(F)n1.
What is the InChIKey of 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is BONYNRPVSPCZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-12(2)19-20(21(29)16-7-13(3)6-14(4)8-16)28(23(31)27-22(19)30)11-15-9-17(24)26-18(10-15)25-5/h6-10,12H,11H2,1-5H3,(H,25,26)(H,27,30,31).
What are the key properties of 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione?
6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 424.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylbenzoyl)-1-[[2-fluoro-6-(methylamino)-4-pyridinyl]methyl]-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 59184662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).