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

C24H17F4N7O2 — CID 178058757

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2ccc(F)c(F)n2)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C24H17F4N7O2/c1-3-6-33-20(18-5-4-14(25)22(28)32-18)21(35(30)19-9-16(27)15(26)8-17(19)29)23(36)34(24(33)37)13-7-12(2)10-31-11-13/h1,4-5,7-11H,6,29-30H2,2H3
InChIKeyKSLKYAIJHGXYLW-UHFFFAOYSA-N
MW511.44 g/mol
LogP2.55
Rot. Bonds5

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

5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058757) has the molecular formula C24H17F4N7O2 and a molecular weight of 511.44 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058757
Molecular FormulaC24H17F4N7O2
Molecular Weight511.44 g/mol
Exact Mass511.14
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2ccc(F)c(F)n2)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C24H17F4N7O2/c1-3-6-33-20(18-5-4-14(25)22(28)32-18)21(35(30)19-9-16(27)15(26)8-17(19)29)23(36)34(24(33)37)13-7-12(2)10-31-11-13/h1,4-5,7-11H,6,29-30H2,2H3
InChIKeyKSLKYAIJHGXYLW-UHFFFAOYSA-N
XLogP2.55
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058757) is 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-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-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(-c2ccc(F)c(F)n2)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-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is KSLKYAIJHGXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N7O2/c1-3-6-33-20(18-5-4-14(25)22(28)32-18)21(35(30)19-9-16(27)15(26)8-17(19)29)23(36)34(24(33)37)13-7-12(2)10-31-11-13/h1,4-5,7-11H,6,29-30H2,2H3.
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 511.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-difluoro-2-pyridinyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).