5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione

C22H22F2N6O2 — CID 178058923

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
SMILESC#CC(C)(C)n1c(C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C22H22F2N6O2/c1-6-22(4,5)29-13(3)19(30(26)18-9-16(24)15(23)8-17(18)25)20(31)28(21(29)32)14-7-12(2)10-27-11-14/h1,7-11H,25-26H2,2-5H3
InChIKeyFLTIHORDPCADBV-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.25
Rot. Bonds4

About 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione

5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione (PubChem CID 178058923) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
PubChem CID178058923
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
SMILESC#CC(C)(C)n1c(C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C22H22F2N6O2/c1-6-22(4,5)29-13(3)19(30(26)18-9-16(24)15(23)8-17(18)25)20(31)28(21(29)32)14-7-12(2)10-27-11-14/h1,7-11H,25-26H2,2-5H3
InChIKeyFLTIHORDPCADBV-UHFFFAOYSA-N
XLogP2.25
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione (CID 178058923) is 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione is C#CC(C)(C)n1c(C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O.
What is the InChIKey of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
The InChIKey is FLTIHORDPCADBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-6-22(4,5)29-13(3)19(30(26)18-9-16(24)15(23)8-17(18)25)20(31)28(21(29)32)14-7-12(2)10-27-11-14/h1,7-11H,25-26H2,2-5H3.
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione has a molecular weight of 440.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-(2-methylbut-3-yn-2-yl)-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione is sourced from PubChem (CID 178058923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).