2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C18H13ClFN5O2 — CID 178058827

IUPAC2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(-c3ccc(F)c(Cl)n3)c(C)n(CC#N)c2=O)c1
InChIInChI=1S/C18H13ClFN5O2/c1-10-7-12(9-22-8-10)25-17(26)15(11(2)24(6-5-21)18(25)27)14-4-3-13(20)16(19)23-14/h3-4,7-9H,6H2,1-2H3
InChIKeyHNZIUBHXQUSUJD-UHFFFAOYSA-N
MW385.79 g/mol
LogP2.39
Rot. Bonds3

About 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058827) has the molecular formula C18H13ClFN5O2 and a molecular weight of 385.79 g/mol. Its IUPAC name is 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058827
Molecular FormulaC18H13ClFN5O2
Molecular Weight385.79 g/mol
Exact Mass385.07
IUPAC Name2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(-c3ccc(F)c(Cl)n3)c(C)n(CC#N)c2=O)c1
InChIInChI=1S/C18H13ClFN5O2/c1-10-7-12(9-22-8-10)25-17(26)15(11(2)24(6-5-21)18(25)27)14-4-3-13(20)16(19)23-14/h3-4,7-9H,6H2,1-2H3
InChIKeyHNZIUBHXQUSUJD-UHFFFAOYSA-N
XLogP2.39
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510492
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-[5-indazol-2-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058982
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510833
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 170272111
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-(4-chloro-5-fluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059259
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-cyclopropyl-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510829
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510733
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-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510780
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058827) is 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(-c3ccc(F)c(Cl)n3)c(C)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is HNZIUBHXQUSUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2/c1-10-7-12(9-22-8-10)25-17(26)15(11(2)24(6-5-21)18(25)27)14-4-3-13(20)16(19)23-14/h3-4,7-9H,6H2,1-2H3.
What are the key properties of 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 385.79 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).