5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione

C22H21F3N6O2 — CID 178058829

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C(C)(C)F)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C22H21F3N6O2/c1-5-6-29-19(22(3,4)25)18(31(27)17-9-15(24)14(23)8-16(17)26)20(32)30(21(29)33)13-7-12(2)10-28-11-13/h1,7-11H,6,26-27H2,2-4H3
InChIKeyAOYJEFUHDGYWQI-UHFFFAOYSA-N
MW458.44 g/mol
LogP2.41
Rot. Bonds5

About 5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione

5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058829) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058829
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C(C)(C)F)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C22H21F3N6O2/c1-5-6-29-19(22(3,4)25)18(31(27)17-9-15(24)14(23)8-16(17)26)20(32)30(21(29)33)13-7-12(2)10-28-11-13/h1,7-11H,6,26-27H2,2-4H3
InChIKeyAOYJEFUHDGYWQI-UHFFFAOYSA-N
XLogP2.41
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.41
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-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058829) is 5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C(C)(C)F)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-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is AOYJEFUHDGYWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-5-6-29-19(22(3,4)25)18(31(27)17-9-15(24)14(23)8-16(17)26)20(32)30(21(29)33)13-7-12(2)10-28-11-13/h1,7-11H,6,26-27H2,2-4H3.
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 458.44 g/mol, XLogP of 2.41, 5 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-(2-fluoropropan-2-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).