1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea

C18H18Br2N8O — CID 167787120

IUPAC1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea
SMILESO=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ncc(Br)c(N2CCCC2)n1
InChIInChI=1S/C18H18Br2N8O/c19-12-5-3-11(4-6-12)15-23-14(26-27-15)10-22-18(29)25-17-21-9-13(20)16(24-17)28-7-1-2-8-28/h3-6,9H,1-2,7-8,10H2,(H,23,26,27)(H2,21,22,24,25,29)
InChIKeyDVRHGEYAOYZSHA-UHFFFAOYSA-N
MW522.21 g/mol
LogP3.71
Rot. Bonds5

About 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea

1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea (PubChem CID 167787120) has the molecular formula C18H18Br2N8O and a molecular weight of 522.21 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea
PubChem CID167787120
Molecular FormulaC18H18Br2N8O
Molecular Weight522.21 g/mol
Exact Mass520.00
IUPAC Name1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea
SMILESO=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ncc(Br)c(N2CCCC2)n1
InChIInChI=1S/C18H18Br2N8O/c19-12-5-3-11(4-6-12)15-23-14(26-27-15)10-22-18(29)25-17-21-9-13(20)16(24-17)28-7-1-2-8-28/h3-6,9H,1-2,7-8,10H2,(H,23,26,27)(H2,21,22,24,25,29)
InChIKeyDVRHGEYAOYZSHA-UHFFFAOYSA-N
XLogP3.71
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.21
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea?
The IUPAC name of 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea (CID 167787120) is 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea is O=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ncc(Br)c(N2CCCC2)n1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea?
The InChIKey is DVRHGEYAOYZSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N8O/c19-12-5-3-11(4-6-12)15-23-14(26-27-15)10-22-18(29)25-17-21-9-13(20)16(24-17)28-7-1-2-8-28/h3-6,9H,1-2,7-8,10H2,(H,23,26,27)(H2,21,22,24,25,29).
What are the key properties of 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea?
1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea has a molecular weight of 522.21 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(5-bromo-4-pyrrolidin-1-ylpyrimidin-2-yl)urea is sourced from PubChem (CID 167787120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).