7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

C16H13FN4O3 — CID 616306

IUPAC7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13FN4O3/c1-20-14(22)12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3
InChIKeyACBYBPHAAZITMX-UHFFFAOYSA-N
MW328.30 g/mol
LogP0.44
Rot. Bonds1

About 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 616306) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID616306
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13FN4O3/c1-20-14(22)12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3
InChIKeyACBYBPHAAZITMX-UHFFFAOYSA-N
XLogP0.44
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-amino-5-(3-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydro-5H-pyrano[2,3-d] pyrimidine-6-carbonitrile
CID 2828696
7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4162643
6-amino-5-[(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)(phenyl)methyl]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 4670608
5-(3-Fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134133190
7-Amino-5-(3-fluorophenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134143335
7-amino-5-(4-fluorophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134145910
7-amino-5-(3,4-difluorophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134156014
7-Amino-5-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 616308
5-(4-Fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 12014591
7-amino-2,4-dioxo-5-phenyl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134153755
7-amino-5-(3-fluorophenyl)-2,4-dihydroxy-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2838846
7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2815156

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 616306) is 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is ACBYBPHAAZITMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-20-14(22)12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3.
What are the key properties of 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 328.30 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 616306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).