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

C14H8Cl2N4O3 — CID 1119248

IUPAC(5S)-7-amino-5-(3,4-dichlorophenyl)-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]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl2N4O3/c15-7-2-1-5(3-8(7)16)9-6(4-17)11(18)23-13-10(9)12(21)19-14(22)20-13/h1-3,9H,18H2,(H2,19,20,21,22)/t9-/m0/s1
InChIKeyAXPGBHKZNTXMDO-VIFPVBQESA-N
MW351.15 g/mol
LogP1.59
Rot. Bonds1

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

(5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 1119248) has the molecular formula C14H8Cl2N4O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is (5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID1119248
Molecular FormulaC14H8Cl2N4O3
Molecular Weight351.15 g/mol
Exact Mass350.00
IUPAC Name(5S)-7-amino-5-(3,4-dichlorophenyl)-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]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl2N4O3/c15-7-2-1-5(3-8(7)16)9-6(4-17)11(18)23-13-10(9)12(21)19-14(22)20-13/h1-3,9H,18H2,(H2,19,20,21,22)/t9-/m0/s1
InChIKeyAXPGBHKZNTXMDO-VIFPVBQESA-N
XLogP1.59
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7679460
7-amino-5-(2,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3118435
(5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 765321
(5S)-7-amino-5-(4-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7909360
(5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 742915
(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061
(5S)-7-amino-5-(4-chloro-3-nitrophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613579
(5R)-7-amino-5-(4-ethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 968064
(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062626
(5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 40573093
7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3400766

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 1119248) is (5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-5-(3,4-dichlorophenyl)-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]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is AXPGBHKZNTXMDO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H8Cl2N4O3/c15-7-2-1-5(3-8(7)16)9-6(4-17)11(18)23-13-10(9)12(21)19-14(22)20-13/h1-3,9H,18H2,(H2,19,20,21,22)/t9-/m0/s1.
What are the key properties of (5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 351.15 g/mol, XLogP of 1.59, 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-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 1119248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).