7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile

C16H12BrN5O2 — CID 986880

IUPAC7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c(=O)c2c(-c3cccc(Br)c3)c(C#N)c(N)nc2n(C)c1=O
InChIInChI=1S/C16H12BrN5O2/c1-21-14-12(15(23)22(2)16(21)24)11(10(7-18)13(19)20-14)8-4-3-5-9(17)6-8/h3-6H,1-2H3,(H2,19,20)
InChIKeyLSJJRCJAWXHDQQ-UHFFFAOYSA-N
MW386.21 g/mol
LogP1.52
Rot. Bonds1

About 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 986880) has the molecular formula C16H12BrN5O2 and a molecular weight of 386.21 g/mol. Its IUPAC name is 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID986880
Molecular FormulaC16H12BrN5O2
Molecular Weight386.21 g/mol
Exact Mass385.02
IUPAC Name7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c(=O)c2c(-c3cccc(Br)c3)c(C#N)c(N)nc2n(C)c1=O
InChIInChI=1S/C16H12BrN5O2/c1-21-14-12(15(23)22(2)16(21)24)11(10(7-18)13(19)20-14)8-4-3-5-9(17)6-8/h3-6H,1-2H3,(H2,19,20)
InChIKeyLSJJRCJAWXHDQQ-UHFFFAOYSA-N
XLogP1.52
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 986880) is 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile is Cn1c(=O)c2c(-c3cccc(Br)c3)c(C#N)c(N)nc2n(C)c1=O.
What is the InChIKey of 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is LSJJRCJAWXHDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O2/c1-21-14-12(15(23)22(2)16(21)24)11(10(7-18)13(19)20-14)8-4-3-5-9(17)6-8/h3-6H,1-2H3,(H2,19,20).
What are the key properties of 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 386.21 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 986880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).