(5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C16H13BrN4O5 — CID 25367847

IUPAC(5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1Br
InChIInChI=1S/C16H13BrN4O5/c1-24-9-4-10(25-2)8(17)3-6(9)11-7(5-18)13(19)26-15-12(11)14(22)20-16(23)21-15/h3-4,11H,19H2,1-2H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyLLWKRRKMSJEWHP-LLVKDONJSA-N
MW421.21 g/mol
LogP1.06
Rot. Bonds3

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

(5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 25367847) has the molecular formula C16H13BrN4O5 and a molecular weight of 421.21 g/mol. Its IUPAC name is (5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID25367847
Molecular FormulaC16H13BrN4O5
Molecular Weight421.21 g/mol
Exact Mass420.01
IUPAC Name(5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1Br
InChIInChI=1S/C16H13BrN4O5/c1-24-9-4-10(25-2)8(17)3-6(9)11-7(5-18)13(19)26-15-12(11)14(22)20-16(23)21-15/h3-4,11H,19H2,1-2H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyLLWKRRKMSJEWHP-LLVKDONJSA-N
XLogP1.06
TPSA143.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 1393530
(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-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 40573093
7-amino-5-(2,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3118435
(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613598
7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377
(5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1119248
(5S)-7-amino-5-(4-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7909360
(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-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 765321
(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061
ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068158

Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 25367847) is (5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is COc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1Br.
What is the InChIKey of (5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is LLWKRRKMSJEWHP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13BrN4O5/c1-24-9-4-10(25-2)8(17)3-6(9)11-7(5-18)13(19)26-15-12(11)14(22)20-16(23)21-15/h3-4,11H,19H2,1-2H3,(H2,20,21,22,23)/t11-/m1/s1.
What are the key properties of (5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 421.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 25367847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).