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

C23H22F4N6O2 — CID 178058926

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C(F)(F)C(C)C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C23H22F4N6O2/c1-5-6-31-20(23(26,27)12(2)3)19(33(29)18-9-16(25)15(24)8-17(18)28)21(34)32(22(31)35)14-7-13(4)10-30-11-14/h1,7-12H,6,28-29H2,2-4H3
InChIKeyIFIJCVJECZIXEZ-UHFFFAOYSA-N
MW490.46 g/mol
LogP2.96
Rot. Bonds6

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

5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058926) has the molecular formula C23H22F4N6O2 and a molecular weight of 490.46 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058926
Molecular FormulaC23H22F4N6O2
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C(F)(F)C(C)C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C23H22F4N6O2/c1-5-6-31-20(23(26,27)12(2)3)19(33(29)18-9-16(25)15(24)8-17(18)28)21(34)32(22(31)35)14-7-13(4)10-30-11-14/h1,7-12H,6,28-29H2,2-4H3
InChIKeyIFIJCVJECZIXEZ-UHFFFAOYSA-N
XLogP2.96
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.96
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-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058926) is 5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-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-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C(F)(F)C(C)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-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is IFIJCVJECZIXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O2/c1-5-6-31-20(23(26,27)12(2)3)19(33(29)18-9-16(25)15(24)8-17(18)28)21(34)32(22(31)35)14-7-13(4)10-30-11-14/h1,7-12H,6,28-29H2,2-4H3.
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 490.46 g/mol, XLogP of 2.96, 6 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-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).