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

C21H19F2N7O2 — CID 178058988

IUPAC3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C3CC3)n2)c1=O
InChIInChI=1S/C21H19F2N7O2/c1-3-6-28-11(2)19(30(25)17-8-14(23)13(22)7-15(17)24)20(31)29(21(28)32)18-10-26-9-16(27-18)12-4-5-12/h1,7-10,12H,4-6,24-25H2,2H3
InChIKeyZWNWXYBKHNRVQB-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.48
Rot. Bonds5

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

3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058988) has the molecular formula C21H19F2N7O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058988
Molecular FormulaC21H19F2N7O2
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C3CC3)n2)c1=O
InChIInChI=1S/C21H19F2N7O2/c1-3-6-28-11(2)19(30(25)17-8-14(23)13(22)7-15(17)24)20(31)29(21(28)32)18-10-26-9-16(27-18)12-4-5-12/h1,7-10,12H,4-6,24-25H2,2H3
InChIKeyZWNWXYBKHNRVQB-UHFFFAOYSA-N
XLogP1.48
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058988) is 3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C3CC3)n2)c1=O.
What is the InChIKey of 3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is ZWNWXYBKHNRVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2/c1-3-6-28-11(2)19(30(25)17-8-14(23)13(22)7-15(17)24)20(31)29(21(28)32)18-10-26-9-16(27-18)12-4-5-12/h1,7-10,12H,4-6,24-25H2,2H3.
What are the key properties of 3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 439.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).