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

C14H8ClFN4O2 — CID 95861285

IUPAC(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C14H8ClFN4O2/c15-7-2-1-3-8(16)10(7)9-6(4-17)12(18)22-14-11(9)13(21)19-5-20-14/h1-3,5,9H,18H2,(H,19,20,21)/t9-/m0/s1
InChIKeyHCQZDUBMRPEHBC-VIFPVBQESA-N
MW318.69 g/mol
LogP1.78
Rot. Bonds1

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

(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 95861285) has the molecular formula C14H8ClFN4O2 and a molecular weight of 318.69 g/mol. Its IUPAC name is (5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID95861285
Molecular FormulaC14H8ClFN4O2
Molecular Weight318.69 g/mol
Exact Mass318.03
IUPAC Name(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C14H8ClFN4O2/c15-7-2-1-3-8(16)10(7)9-6(4-17)12(18)22-14-11(9)13(21)19-5-20-14/h1-3,5,9H,18H2,(H,19,20,21)/t9-/m0/s1
InChIKeyHCQZDUBMRPEHBC-VIFPVBQESA-N
XLogP1.78
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 51.78
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
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CID 7305624
(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1203559
(5S)-7-amino-4-oxo-5-pyridin-4-yl-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 729848
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1203478
6-amino-4-(2-chloro-6-fluorophenyl)-3-pyridin-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
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2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3118451
7-amino-5-(4-ethoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3154975
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213934
(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062553
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1279484
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 95861285) is (5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1c(F)cccc1Cl.
What is the InChIKey of (5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is HCQZDUBMRPEHBC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H8ClFN4O2/c15-7-2-1-3-8(16)10(7)9-6(4-17)12(18)22-14-11(9)13(21)19-5-20-14/h1-3,5,9H,18H2,(H,19,20,21)/t9-/m0/s1.
What are the key properties of (5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 318.69 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 95861285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).