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

C14H9FN4O3 — CID 765321

IUPAC(5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H9FN4O3/c15-7-3-1-2-6(4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)/t9-/m0/s1
InChIKeyWNARZJVQSFEHBW-VIFPVBQESA-N
MW300.25 g/mol
LogP0.42
Rot. Bonds1

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

(5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 765321) has the molecular formula C14H9FN4O3 and a molecular weight of 300.25 g/mol. Its IUPAC name is (5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID765321
Molecular FormulaC14H9FN4O3
Molecular Weight300.25 g/mol
Exact Mass300.07
IUPAC Name(5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H9FN4O3/c15-7-3-1-2-6(4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)/t9-/m0/s1
InChIKeyWNARZJVQSFEHBW-VIFPVBQESA-N
XLogP0.42
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7679460
(5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1119248
7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377
(5S)-7-amino-5-(4-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7909360
7-amino-5-(2,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3118435
(5R)-7-amino-5-(4-ethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 968064
(5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 40573093
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(5S)-7-amino-5-(4-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613585
(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613591

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 765321) is (5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(F)c1.
What is the InChIKey of (5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is WNARZJVQSFEHBW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H9FN4O3/c15-7-3-1-2-6(4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)/t9-/m0/s1.
What are the key properties of (5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 300.25 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 765321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).