6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one

C20H18BrN5O — CID 156758517

IUPAC6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2ccc(-c3cc(NCCc4ccc(Br)cc4)ncn3)cc21
InChIInChI=1S/C20H18BrN5O/c1-26-18-10-14(4-7-16(18)20(27)25-26)17-11-19(24-12-23-17)22-9-8-13-2-5-15(21)6-3-13/h2-7,10-12H,8-9H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyBPRYIDRENZFPGY-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.74
Rot. Bonds5

About 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one

6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one (PubChem CID 156758517) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one.

Molecular Properties

Compound Name6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one
PubChem CID156758517
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC Name6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2ccc(-c3cc(NCCc4ccc(Br)cc4)ncn3)cc21
InChIInChI=1S/C20H18BrN5O/c1-26-18-10-14(4-7-16(18)20(27)25-26)17-11-19(24-12-23-17)22-9-8-13-2-5-15(21)6-3-13/h2-7,10-12H,8-9H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyBPRYIDRENZFPGY-UHFFFAOYSA-N
XLogP3.74
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one?
The IUPAC name of 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one (CID 156758517) is 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one.
What is the SMILES notation for 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one?
The canonical SMILES for 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one is Cn1[nH]c(=O)c2ccc(-c3cc(NCCc4ccc(Br)cc4)ncn3)cc21.
What is the InChIKey of 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one?
The InChIKey is BPRYIDRENZFPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O/c1-26-18-10-14(4-7-16(18)20(27)25-26)17-11-19(24-12-23-17)22-9-8-13-2-5-15(21)6-3-13/h2-7,10-12H,8-9H2,1H3,(H,25,27)(H,22,23,24).
What are the key properties of 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one?
6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one has a molecular weight of 424.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one is sourced from PubChem (CID 156758517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).