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

C12H7BrN4O3S — CID 4631740

IUPAC7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Br)s1
InChIInChI=1S/C12H7BrN4O3S/c13-6-2-1-5(21-6)7-4(3-14)9(15)20-11-8(7)10(18)16-12(19)17-11/h1-2,7H,15H2,(H2,16,17,18,19)
InChIKeySKUDMWZQLXECNY-UHFFFAOYSA-N
MW367.18 g/mol
LogP1.11
Rot. Bonds1

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

7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 4631740) has the molecular formula C12H7BrN4O3S and a molecular weight of 367.18 g/mol. Its IUPAC name is 7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID4631740
Molecular FormulaC12H7BrN4O3S
Molecular Weight367.18 g/mol
Exact Mass365.94
IUPAC Name7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Br)s1
InChIInChI=1S/C12H7BrN4O3S/c13-6-2-1-5(21-6)7-4(3-14)9(15)20-11-8(7)10(18)16-12(19)17-11/h1-2,7H,15H2,(H2,16,17,18,19)
InChIKeySKUDMWZQLXECNY-UHFFFAOYSA-N
XLogP1.11
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 4631740) is 7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Br)s1.
What is the InChIKey of 7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is SKUDMWZQLXECNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O3S/c13-6-2-1-5(21-6)7-4(3-14)9(15)20-11-8(7)10(18)16-12(19)17-11/h1-2,7H,15H2,(H2,16,17,18,19).
What are the key properties of 7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 367.18 g/mol, XLogP of 1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 4631740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).