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

C24H24F3N7O2 — CID 178058792

IUPAC2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C3(F)CCCCC3)n(CC#N)c2=O)c1
InChIInChI=1S/C24H24F3N7O2/c1-14-9-15(13-31-12-14)33-22(35)20(34(30)19-11-17(26)16(25)10-18(19)29)21(32(8-7-28)23(33)36)24(27)5-3-2-4-6-24/h9-13H,2-6,8,29-30H2,1H3
InChIKeyOCRKBKJNYDFKGW-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.23
Rot. Bonds5

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

2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058792) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058792
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C3(F)CCCCC3)n(CC#N)c2=O)c1
InChIInChI=1S/C24H24F3N7O2/c1-14-9-15(13-31-12-14)33-22(35)20(34(30)19-11-17(26)16(25)10-18(19)29)21(32(8-7-28)23(33)36)24(27)5-3-2-4-6-24/h9-13H,2-6,8,29-30H2,1H3
InChIKeyOCRKBKJNYDFKGW-UHFFFAOYSA-N
XLogP3.23
TPSA135.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058792) is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C3(F)CCCCC3)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is OCRKBKJNYDFKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-14-9-15(13-31-12-14)33-22(35)20(34(30)19-11-17(26)16(25)10-18(19)29)21(32(8-7-28)23(33)36)24(27)5-3-2-4-6-24/h9-13H,2-6,8,29-30H2,1H3.
What are the key properties of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 499.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1-fluorocyclohexyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).