2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile

C16H11FN4O2 — CID 126457146

IUPAC2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cccnc21
InChIInChI=1S/C16H11FN4O2/c17-12-5-3-11(4-6-12)10-21-15(22)13-2-1-8-19-14(13)20(9-7-18)16(21)23/h1-6,8H,9-10H2
InChIKeyRLECEBCWJKCHBM-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.27
Rot. Bonds3

About 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile (PubChem CID 126457146) has the molecular formula C16H11FN4O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile
PubChem CID126457146
Molecular FormulaC16H11FN4O2
Molecular Weight310.29 g/mol
Exact Mass310.09
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cccnc21
InChIInChI=1S/C16H11FN4O2/c17-12-5-3-11(4-6-12)10-21-15(22)13-2-1-8-19-14(13)20(9-7-18)16(21)23/h1-6,8H,9-10H2
InChIKeyRLECEBCWJKCHBM-UHFFFAOYSA-N
XLogP1.27
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 50922681
CID 50922681
CID 9842556
CID 9842556
CID 63120
CID 63120
CID 470738
CID 470738
CID 5327624
CID 5327624
CID 12342815
CID 12342815
CID 49788941
CID 49788941
CID 156240189
CID 156240189
CID 706998
CID 706998
CID 4123610
CID 4123610
CID 44527525
CID 44527525
CID 64049
CID 64049

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile (CID 126457146) is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile is N#CCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cccnc21.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile?
The InChIKey is RLECEBCWJKCHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2/c17-12-5-3-11(4-6-12)10-21-15(22)13-2-1-8-19-14(13)20(9-7-18)16(21)23/h1-6,8H,9-10H2.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile?
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 310.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 126457146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).