1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea

C21H13BrN6O3 — CID 5493623

IUPAC1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
SMILESN#Cc1c(NC(=O)Nc2ccccc2)nc2[nH]c(=O)[nH]c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C21H13BrN6O3/c22-12-8-6-11(7-9-12)15-14(10-23)17(25-18-16(15)19(29)28-21(31)27-18)26-20(30)24-13-4-2-1-3-5-13/h1-9H,(H4,24,25,26,27,28,29,30,31)
InChIKeyGDWSLXCPVABOKJ-UHFFFAOYSA-N
MW477.28 g/mol
LogP3.56
Rot. Bonds3

About 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea

1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea (PubChem CID 5493623) has the molecular formula C21H13BrN6O3 and a molecular weight of 477.28 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
PubChem CID5493623
Molecular FormulaC21H13BrN6O3
Molecular Weight477.28 g/mol
Exact Mass476.02
IUPAC Name1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
SMILESN#Cc1c(NC(=O)Nc2ccccc2)nc2[nH]c(=O)[nH]c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C21H13BrN6O3/c22-12-8-6-11(7-9-12)15-14(10-23)17(25-18-16(15)19(29)28-21(31)27-18)26-20(30)24-13-4-2-1-3-5-13/h1-9H,(H4,24,25,26,27,28,29,30,31)
InChIKeyGDWSLXCPVABOKJ-UHFFFAOYSA-N
XLogP3.56
TPSA143.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

7-Amino-6-(Aminomethyl)-5-(2-Bromophenyl)-1,3-Dimethylpyrido[2,3-D]pyrimidine-2,4(1h,3h)-Dione
CID 11632502
7-Amino-6-(aminomethyl)-5-(4-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11581890
7-Amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydropyridino[2,3-d]pyr imidine-6-carbonitrile
CID 986880
5-(4-bromophenyl)-2,4-dihydroxy-8,8-dimethyl-8,9-dihydropyrimido[4,5-b]quinolin-6(7H)-one
CID 5428827
7-amino-5-(4-bromophenyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 5493614
[7-Amino-5-(2-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl]methylazanium
CID 78225434
7-amino-5-(3-nitrophenyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 5493615
1-[5-(4-chlorophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-thiourea
CID 5493617
1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-thiourea
CID 5493620
1-[5-(4-chlorophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-urea
CID 5493622
7-amino-5-(2-bromophenyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 5493646
6-Amino-7-(4-bromophenyl)-1-methyl-5-(4-methylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 145950696

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?
The IUPAC name of 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea (CID 5493623) is 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea is N#Cc1c(NC(=O)Nc2ccccc2)nc2[nH]c(=O)[nH]c(=O)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?
The InChIKey is GDWSLXCPVABOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN6O3/c22-12-8-6-11(7-9-12)15-14(10-23)17(25-18-16(15)19(29)28-21(31)27-18)26-20(30)24-13-4-2-1-3-5-13/h1-9H,(H4,24,25,26,27,28,29,30,31).
What are the key properties of 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?
1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea has a molecular weight of 477.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea is sourced from PubChem (CID 5493623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).