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

C14H8Cl2N4O2 — CID 41062626

IUPAC(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl2N4O2/c15-8-2-1-6(3-9(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
InChIKeyZARXGIUNRKUEMX-JTQLQIEISA-N
MW335.15 g/mol
LogP2.29
Rot. Bonds1

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

(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 41062626) has the molecular formula C14H8Cl2N4O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is (5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID41062626
Molecular FormulaC14H8Cl2N4O2
Molecular Weight335.15 g/mol
Exact Mass334.00
IUPAC Name(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl2N4O2/c15-8-2-1-6(3-9(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
InChIKeyZARXGIUNRKUEMX-JTQLQIEISA-N
XLogP2.29
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1203559
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7305624
(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-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 742915
7-amino-5-(4-ethoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3154975
(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 95861285
(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1272776
(5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1119248
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119
2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
CID 2838875
2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile
CID 3489453

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 41062626) is (5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is ZARXGIUNRKUEMX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H8Cl2N4O2/c15-8-2-1-6(3-9(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-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 335.15 g/mol, XLogP of 2.29, 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-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 41062626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).