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

C14H8BrFN4O2 — CID 7305624

IUPAC(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C14H8BrFN4O2/c15-8-3-6(1-2-9(8)16)10-7(4-17)12(18)22-14-11(10)13(21)19-5-20-14/h1-3,5,10H,18H2,(H,19,20,21)/t10-/m0/s1
InChIKeyISOXALSZAYXODX-JTQLQIEISA-N
MW363.15 g/mol
LogP1.89
Rot. Bonds1

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

(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 7305624) has the molecular formula C14H8BrFN4O2 and a molecular weight of 363.15 g/mol. Its IUPAC name is (5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID7305624
Molecular FormulaC14H8BrFN4O2
Molecular Weight363.15 g/mol
Exact Mass361.98
IUPAC Name(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C14H8BrFN4O2/c15-8-3-6(1-2-9(8)16)10-7(4-17)12(18)22-14-11(10)13(21)19-5-20-14/h1-3,5,10H,18H2,(H,19,20,21)/t10-/m0/s1
InChIKeyISOXALSZAYXODX-JTQLQIEISA-N
XLogP1.89
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062626
(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1203559
(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062553
(5S)-7-amino-4-oxo-5-pyridin-4-yl-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 729848
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7679460
(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 95861285
7-amino-5-(4-ethoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3154975
(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1272776
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612066
(4S)-6-amino-4-(3-bromo-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006063
(4R)-6-amino-4-(3-bromo-4-fluorophenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1340143
(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068230

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 7305624) is (5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(F)c(Br)c1.
What is the InChIKey of (5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is ISOXALSZAYXODX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H8BrFN4O2/c15-8-3-6(1-2-9(8)16)10-7(4-17)12(18)22-14-11(10)13(21)19-5-20-14/h1-3,5,10H,18H2,(H,19,20,21)/t10-/m0/s1.
What are the key properties of (5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 363.15 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 7305624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).