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

C16H13FN4O3 — CID 684501

IUPAC(5S)-7-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@@H](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/t11-/m0/s1
InChIKeyACBYBPHAAZITMX-NSHDSACASA-N
MW328.30 g/mol
LogP0.44
Rot. Bonds1

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

(5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 684501) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is (5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID684501
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name(5S)-7-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@@H](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/t11-/m0/s1
InChIKeyACBYBPHAAZITMX-NSHDSACASA-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

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

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Related Compounds

7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 616306
7-amino-1,3-dimethyl-2,4-dioxo-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2815157
7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3517183
7-amino-5-(2,6-dichlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4625785
7-amino-5-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 139241869
(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 827631
(5R)-7-amino-1,3-dimethyl-2,4-dioxo-5-[5-[(1S,2S)-2-phenylcyclopropyl]furan-2-yl]-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 51860514
2-amino-6-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3773637
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612066
(4R)-2-amino-4-(3,4-dimethylphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612171
(5R)-7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 126085811
(4R)-2-amino-4-(4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611120

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 684501) is (5S)-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 (5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-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@@H](c1ccc(F)cc1)C(C#N)=C(N)O2.
What is the InChIKey of (5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is ACBYBPHAAZITMX-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of (5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-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 (5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 684501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).