2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C22H22F2N8O2 — CID 178059052

IUPAC2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(CN3CCC3)n(CC#N)c2=O)c1
InChIInChI=1S/C22H22F2N8O2/c1-13-7-14(11-28-10-13)31-21(33)20(32(27)18-9-16(24)15(23)8-17(18)26)19(12-29-4-2-5-29)30(6-3-25)22(31)34/h7-11H,2,4-6,12,26-27H2,1H3
InChIKeyKSPMSRZLAVYFAD-UHFFFAOYSA-N
MW468.47 g/mol
LogP1.30
Rot. Bonds6

About 2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178059052) has the molecular formula C22H22F2N8O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178059052
Molecular FormulaC22H22F2N8O2
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(CN3CCC3)n(CC#N)c2=O)c1
InChIInChI=1S/C22H22F2N8O2/c1-13-7-14(11-28-10-13)31-21(33)20(32(27)18-9-16(24)15(23)8-17(18)26)19(12-29-4-2-5-29)30(6-3-25)22(31)34/h7-11H,2,4-6,12,26-27H2,1H3
InChIKeyKSPMSRZLAVYFAD-UHFFFAOYSA-N
XLogP1.30
TPSA139.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

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
2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178059284
5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
CID 178058775
6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059126
2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510492
2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058827
3-(6-cyclopropylpyrazin-2-yl)-5-(N,2-diamino-4,5-difluoroanilino)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058988
(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
2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510681
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
2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
CID 176510576
2-[5-indazol-2-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058982

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 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) is 2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(CN3CCC3)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is KSPMSRZLAVYFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O2/c1-13-7-14(11-28-10-13)31-21(33)20(32(27)18-9-16(24)15(23)8-17(18)26)19(12-29-4-2-5-29)30(6-3-25)22(31)34/h7-11H,2,4-6,12,26-27H2,1H3.
What are the key properties of 2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 468.47 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178059052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).