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

C23H21F4N7O2 — CID 178059265

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(CN2CC(F)(F)C2)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C23H21F4N7O2/c1-3-4-32-19(10-31-11-23(26,27)12-31)20(34(29)18-7-16(25)15(24)6-17(18)28)21(35)33(22(32)36)14-5-13(2)8-30-9-14/h1,5-9H,4,10-12,28-29H2,2H3
InChIKeyGFLVUDPQHUWBML-UHFFFAOYSA-N
MW503.46 g/mol
LogP1.66
Rot. Bonds6

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

5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178059265) has the molecular formula C23H21F4N7O2 and a molecular weight of 503.46 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178059265
Molecular FormulaC23H21F4N7O2
Molecular Weight503.46 g/mol
Exact Mass503.17
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(CN2CC(F)(F)C2)c(N(N)c2cc(F)c(F)cc2N)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C23H21F4N7O2/c1-3-4-32-19(10-31-11-23(26,27)12-31)20(34(29)18-7-16(25)15(24)6-17(18)28)21(35)33(22(32)36)14-5-13(2)8-30-9-14/h1,5-9H,4,10-12,28-29H2,2H3
InChIKeyGFLVUDPQHUWBML-UHFFFAOYSA-N
XLogP1.66
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 51.66
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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Related Compounds

2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178059052
5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
CID 178058775
2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178059284
3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058988
6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059126
5-(4-chloro-5-fluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059259
2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione
CID 178058957
6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058902
5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione
CID 178058970
2-[3-(5-methyl-3-pyridinyl)-6-(8-oxa-2-azaspiro[4.5]decan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
CID 176510577
(3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 176510563
1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
CID 175639665

Frequently Asked Questions

What is the IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178059265) is 5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-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-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(CN2CC(F)(F)C2)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-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is GFLVUDPQHUWBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7O2/c1-3-4-32-19(10-31-11-23(26,27)12-31)20(34(29)18-7-16(25)15(24)6-17(18)28)21(35)33(22(32)36)14-5-13(2)8-30-9-14/h1,5-9H,4,10-12,28-29H2,2H3.
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 503.46 g/mol, XLogP of 1.66, 6 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-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178059265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).